*HEADER DE NOVO PROTEIN 17-NOV-08 SMS20054 *TITLE TETRAMER OF KIA7W PEPTIDE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: KIA7W; *COMPND 3 CHAIN: A, B, C, D; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; *SOURCE 4 ORGANISM_TAXID: 32630; *SOURCE 5 OTHER_DETAILS: ALL PEPTIDES WERE PURCHASED FROM CASLO LAB *KEYWDS OLIGOMER, PREBIOTIC, DE NOVO PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 10 *AUTHOR J.P.LOPEZ-ALONSO, M.A.PARDO-CEA, J.LOPEZ DE LA OSA, A.CHAKRABARTTY, *AUTHOR 2 C.GONZALEZ, D.V.LAURENTS # # 2 ALA HN 2 ALA HA 5.50 651 &rst ixpk= 0, nxpk= 0, iat= 8, 10, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, rk2=20.0, rk3=20.0, ir6=1, ialtd=0, &end # # 24 ALA HN 24 ALA HA 5.50 651 &rst ixpk= 0, nxpk= 0, iat= 297, 299, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 46 ALA HN 46 ALA HA 5.50 651 &rst ixpk= 0, nxpk= 0, iat= 586, 588, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 68 ALA HN 68 ALA HA 5.50 651 &rst ixpk= 0, nxpk= 0, iat= 875, 877, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 2 ALA HN 2 ALA QB 3.43 676 &rst ixpk= 0, nxpk= 0, iat= 8, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 12, 13, 14, &end # # 24 ALA HN 24 ALA QB 3.43 676 &rst ixpk= 0, nxpk= 0, iat= 297, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 301, 302, 303, &end # # 46 ALA HN 46 ALA QB 3.43 676 &rst ixpk= 0, nxpk= 0, iat= 586, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 590, 591, 592, &end # # 68 ALA HN 68 ALA QB 3.43 676 &rst ixpk= 0, nxpk= 0, iat= 875, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 879, 880, 881, &end # # 3 LYS HN 3 LYS QG 7.38 687 &rst ixpk= 0, nxpk= 0, iat= 18, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 25, 26, &end # # 25 LYS HN 25 LYS QG 7.38 687 &rst ixpk= 0, nxpk= 0, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 314, 315, &end # # 47 LYS HN 47 LYS QG 7.38 687 &rst ixpk= 0, nxpk= 0, iat= 596, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 603, 604, &end # # 69 LYS HN 69 LYS QG 7.38 687 &rst ixpk= 0, nxpk= 0, iat= 885, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 892, 893, &end # # 3 LYS HN 3 LYS QD 6.20 554 &rst ixpk= 0, nxpk= 0, iat= 18, -1, r1= 1.30, r2= 1.80, r3= 6.20, r4= 6.70, igr2= 28, 29, &end # # 25 LYS HN 25 LYS QD 6.20 554 &rst ixpk= 0, nxpk= 0, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 6.20, r4= 6.70, igr2= 317, 318, &end # # 47 LYS HN 47 LYS QD 6.20 554 &rst ixpk= 0, nxpk= 0, iat= 596, -1, r1= 1.30, r2= 1.80, r3= 6.20, r4= 6.70, igr2= 606, 607, &end # # 69 LYS HN 69 LYS QD 6.20 554 &rst ixpk= 0, nxpk= 0, iat= 885, -1, r1= 1.30, r2= 1.80, r3= 6.20, r4= 6.70, igr2= 895, 896, &end # # 3 LYS HN 3 LYS QE 7.38 678 &rst ixpk= 0, nxpk= 0, iat= 18, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 31, 32, &end # # 25 LYS HN 25 LYS QE 7.38 678 &rst ixpk= 0, nxpk= 0, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 320, 321, &end # # 47 LYS HN 47 LYS QE 7.38 678 &rst ixpk= 0, nxpk= 0, iat= 596, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 609, 610, &end # # 69 LYS HN 69 LYS QE 7.38 678 &rst ixpk= 0, nxpk= 0, iat= 885, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 898, 899, &end # # 3 LYS HN 3 LYS HA 5.50 677 &rst ixpk= 0, nxpk= 0, iat= 18, 20, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 25 LYS HN 25 LYS HA 5.50 677 &rst ixpk= 0, nxpk= 0, iat= 307, 309, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 47 LYS HN 47 LYS HA 5.50 677 &rst ixpk= 0, nxpk= 0, iat= 596, 598, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 69 LYS HN 69 LYS HA 5.50 677 &rst ixpk= 0, nxpk= 0, iat= 885, 887, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 3 LYS HN 4 ALA HA 5.48 677 &rst ixpk= 0, nxpk= 0, iat= 18, 42, r1= 1.30, r2= 1.80, r3= 5.48, r4= 5.98, &end # # 25 LYS HN 26 ALA HA 5.48 677 &rst ixpk= 0, nxpk= 0, iat= 307, 331, r1= 1.30, r2= 1.80, r3= 5.48, r4= 5.98, &end # # 47 LYS HN 48 ALA HA 5.48 677 &rst ixpk= 0, nxpk= 0, iat= 596, 620, r1= 1.30, r2= 1.80, r3= 5.48, r4= 5.98, &end # # 69 LYS HN 70 ALA HA 5.48 677 &rst ixpk= 0, nxpk= 0, iat= 885, 909, r1= 1.30, r2= 1.80, r3= 5.48, r4= 5.98, &end # # 2 ALA HN 5 ALA QB 6.57 679 &rst ixpk= 0, nxpk= 0, iat= 8, -1, r1= 1.30, r2= 1.80, r3= 6.57, r4= 7.07, igr2= 54, 55, 56, &end # # 24 ALA HN 27 ALA QB 6.57 679 &rst ixpk= 0, nxpk= 0, iat= 297, -1, r1= 1.30, r2= 1.80, r3= 6.57, r4= 7.07, igr2= 343, 344, 345, &end # # 46 ALA HN 49 ALA QB 6.57 679 &rst ixpk= 0, nxpk= 0, iat= 586, -1, r1= 1.30, r2= 1.80, r3= 6.57, r4= 7.07, igr2= 632, 633, 634, &end # # 68 ALA HN 71 ALA QB 6.57 679 &rst ixpk= 0, nxpk= 0, iat= 875, -1, r1= 1.30, r2= 1.80, r3= 6.57, r4= 7.07, igr2= 921, 922, 923, &end # # 2 ALA HA 2 ALA QB 3.43 637 &rst ixpk= 0, nxpk= 0, iat= 10, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 12, 13, 14, &end # # 24 ALA HA 24 ALA QB 3.43 637 &rst ixpk= 0, nxpk= 0, iat= 299, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 301, 302, 303, &end # # 46 ALA HA 46 ALA QB 3.43 637 &rst ixpk= 0, nxpk= 0, iat= 588, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 590, 591, 592, &end # # 68 ALA HA 68 ALA QB 3.43 637 &rst ixpk= 0, nxpk= 0, iat= 877, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 879, 880, 881, &end # # 3 LYS HA 3 LYS HN 4.00 641 &rst ixpk= 0, nxpk= 0, iat= 20, 18, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 25 LYS HA 25 LYS HN 4.00 641 &rst ixpk= 0, nxpk= 0, iat= 309, 307, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 47 LYS HA 47 LYS HN 4.00 641 &rst ixpk= 0, nxpk= 0, iat= 598, 596, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 69 LYS HA 69 LYS HN 4.00 641 &rst ixpk= 0, nxpk= 0, iat= 887, 885, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 2 ALA HA 5 ALA QB 4.42 665 &rst ixpk= 0, nxpk= 0, iat= 10, -1, r1= 1.30, r2= 1.80, r3= 4.42, r4= 4.92, igr2= 54, 55, 56, &end # # 24 ALA HA 27 ALA QB 4.42 665 &rst ixpk= 0, nxpk= 0, iat= 299, -1, r1= 1.30, r2= 1.80, r3= 4.42, r4= 4.92, igr2= 343, 344, 345, &end # # 46 ALA HA 49 ALA QB 4.42 665 &rst ixpk= 0, nxpk= 0, iat= 588, -1, r1= 1.30, r2= 1.80, r3= 4.42, r4= 4.92, igr2= 632, 633, 634, &end # # 68 ALA HA 71 ALA QB 4.42 665 &rst ixpk= 0, nxpk= 0, iat= 877, -1, r1= 1.30, r2= 1.80, r3= 4.42, r4= 4.92, igr2= 921, 922, 923, &end # # 2 ALA QB 3 LYS HB2 6.53 601 &rst ixpk= 0, nxpk= 0, iat= -1, 22, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 12, 13, 14, &end # # 24 ALA QB 25 LYS HB2 6.53 601 &rst ixpk= 0, nxpk= 0, iat= -1, 311, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 301, 302, 303, &end # # 46 ALA QB 47 LYS HB2 6.53 601 &rst ixpk= 0, nxpk= 0, iat= -1, 600, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 590, 591, 592, &end # # 68 ALA QB 69 LYS HB2 6.53 601 &rst ixpk= 0, nxpk= 0, iat= -1, 889, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 879, 880, 881, &end # # 2 ALA QB 5 ALA HN 5.33 675 &rst ixpk= 0, nxpk= 0, iat= -1, 50, r1= 1.30, r2= 1.80, r3= 5.33, r4= 5.83, igr1= 12, 13, 14, &end # # 24 ALA QB 27 ALA HN 5.33 675 &rst ixpk= 0, nxpk= 0, iat= -1, 339, r1= 1.30, r2= 1.80, r3= 5.33, r4= 5.83, igr1= 301, 302, 303, &end # # 46 ALA QB 49 ALA HN 5.33 675 &rst ixpk= 0, nxpk= 0, iat= -1, 628, r1= 1.30, r2= 1.80, r3= 5.33, r4= 5.83, igr1= 590, 591, 592, &end # # 68 ALA QB 71 ALA HN 5.33 675 &rst ixpk= 0, nxpk= 0, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 5.33, r4= 5.83, igr1= 879, 880, 881, &end # # 2 ALA QB 5 ALA HA 6.38 698 &rst ixpk= 0, nxpk= 0, iat= -1, 52, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr1= 12, 13, 14, &end # # 24 ALA QB 27 ALA HA 6.38 698 &rst ixpk= 0, nxpk= 0, iat= -1, 341, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr1= 301, 302, 303, &end # # 46 ALA QB 49 ALA HA 6.38 698 &rst ixpk= 0, nxpk= 0, iat= -1, 630, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr1= 590, 591, 592, &end # # 68 ALA QB 71 ALA HA 6.38 698 &rst ixpk= 0, nxpk= 0, iat= -1, 919, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr1= 879, 880, 881, &end # # 2 ALA HN 3 LYS HB2 8.06 662 &rst ixpk= 0, nxpk= 0, iat= 8, 22, r1= 1.30, r2= 1.80, r3= 8.06, r4= 8.56, &end # # 24 ALA HN 25 LYS HB2 8.06 662 &rst ixpk= 0, nxpk= 0, iat= 297, 311, r1= 1.30, r2= 1.80, r3= 8.06, r4= 8.56, &end # # 46 ALA HN 47 LYS HB2 8.06 662 &rst ixpk= 0, nxpk= 0, iat= 586, 600, r1= 1.30, r2= 1.80, r3= 8.06, r4= 8.56, &end # # 68 ALA HN 69 LYS HB2 8.06 662 &rst ixpk= 0, nxpk= 0, iat= 875, 889, r1= 1.30, r2= 1.80, r3= 8.06, r4= 8.56, &end # # 3 LYS HN 3 LYS HB2 4.06 662 &rst ixpk= 0, nxpk= 0, iat= 18, 22, r1= 1.30, r2= 1.80, r3= 4.06, r4= 4.56, &end # # 25 LYS HN 25 LYS HB2 4.06 662 &rst ixpk= 0, nxpk= 0, iat= 307, 311, r1= 1.30, r2= 1.80, r3= 4.06, r4= 4.56, &end # # 47 LYS HN 47 LYS HB2 4.06 662 &rst ixpk= 0, nxpk= 0, iat= 596, 600, r1= 1.30, r2= 1.80, r3= 4.06, r4= 4.56, &end # # 69 LYS HN 69 LYS HB2 4.06 662 &rst ixpk= 0, nxpk= 0, iat= 885, 889, r1= 1.30, r2= 1.80, r3= 4.06, r4= 4.56, &end # # 3 LYS HN 3 LYS QE 6.38 652 &rst ixpk= 0, nxpk= 0, iat= 18, -1, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr2= 31, 32, &end # # 25 LYS HN 25 LYS QE 6.38 652 &rst ixpk= 0, nxpk= 0, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr2= 320, 321, &end # # 47 LYS HN 47 LYS QE 6.38 652 &rst ixpk= 0, nxpk= 0, iat= 596, -1, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr2= 609, 610, &end # # 69 LYS HN 69 LYS QE 6.38 652 &rst ixpk= 0, nxpk= 0, iat= 885, -1, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr2= 898, 899, &end # # 3 LYS HN 4 ALA HN 3.27 645 &rst ixpk= 0, nxpk= 0, iat= 18, 40, r1= 1.30, r2= 1.80, r3= 3.27, r4= 3.77, &end # # 25 LYS HN 26 ALA HN 3.27 645 &rst ixpk= 0, nxpk= 0, iat= 307, 329, r1= 1.30, r2= 1.80, r3= 3.27, r4= 3.77, &end # # 47 LYS HN 48 ALA HN 3.27 645 &rst ixpk= 0, nxpk= 0, iat= 596, 618, r1= 1.30, r2= 1.80, r3= 3.27, r4= 3.77, &end # # 69 LYS HN 70 ALA HN 3.27 645 &rst ixpk= 0, nxpk= 0, iat= 885, 907, r1= 1.30, r2= 1.80, r3= 3.27, r4= 3.77, &end # # 3 LYS HN 4 ALA QB 6.01 664 &rst ixpk= 0, nxpk= 0, iat= 18, -1, r1= 1.30, r2= 1.80, r3= 6.01, r4= 6.51, igr2= 44, 45, 46, &end # # 25 LYS HN 26 ALA QB 6.01 664 &rst ixpk= 0, nxpk= 0, iat= 307, -1, r1= 1.30, r2= 1.80, r3= 6.01, r4= 6.51, igr2= 333, 334, 335, &end # # 47 LYS HN 48 ALA QB 6.01 664 &rst ixpk= 0, nxpk= 0, iat= 596, -1, r1= 1.30, r2= 1.80, r3= 6.01, r4= 6.51, igr2= 622, 623, 624, &end # # 69 LYS HN 70 ALA QB 6.01 664 &rst ixpk= 0, nxpk= 0, iat= 885, -1, r1= 1.30, r2= 1.80, r3= 6.01, r4= 6.51, igr2= 911, 912, 913, &end # # 3 LYS HA 3 LYS HB2 3.40 635 &rst ixpk= 0, nxpk= 0, iat= 20, 22, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, &end # # 25 LYS HA 25 LYS HB2 3.40 635 &rst ixpk= 0, nxpk= 0, iat= 309, 311, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, &end # # 47 LYS HA 47 LYS HB2 3.40 635 &rst ixpk= 0, nxpk= 0, iat= 598, 600, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, &end # # 69 LYS HA 69 LYS HB2 3.40 635 &rst ixpk= 0, nxpk= 0, iat= 887, 889, r1= 1.30, r2= 1.80, r3= 3.40, r4= 3.90, &end # # 3 LYS HA 3 LYS HB3 4.50 590 &rst ixpk= 0, nxpk= 0, iat= 20, 23, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 25 LYS HA 25 LYS HB3 4.50 590 &rst ixpk= 0, nxpk= 0, iat= 309, 312, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 47 LYS HA 47 LYS HB3 4.50 590 &rst ixpk= 0, nxpk= 0, iat= 598, 601, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 69 LYS HA 69 LYS HB3 4.50 590 &rst ixpk= 0, nxpk= 0, iat= 887, 890, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 3 LYS HA 3 LYS QG 6.38 595 &rst ixpk= 0, nxpk= 0, iat= 20, -1, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr2= 25, 26, &end # # 25 LYS HA 25 LYS QG 6.38 595 &rst ixpk= 0, nxpk= 0, iat= 309, -1, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr2= 314, 315, &end # # 47 LYS HA 47 LYS QG 6.38 595 &rst ixpk= 0, nxpk= 0, iat= 598, -1, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr2= 603, 604, &end # # 69 LYS HA 69 LYS QG 6.38 595 &rst ixpk= 0, nxpk= 0, iat= 887, -1, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr2= 892, 893, &end # # 2 ALA HA 4 ALA HN 5.52 642 &rst ixpk= 0, nxpk= 0, iat= 10, 40, r1= 1.30, r2= 1.80, r3= 5.52, r4= 6.02, &end # # 24 ALA HA 26 ALA HN 5.52 642 &rst ixpk= 0, nxpk= 0, iat= 299, 329, r1= 1.30, r2= 1.80, r3= 5.52, r4= 6.02, &end # # 46 ALA HA 48 ALA HN 5.52 642 &rst ixpk= 0, nxpk= 0, iat= 588, 618, r1= 1.30, r2= 1.80, r3= 5.52, r4= 6.02, &end # # 68 ALA HA 70 ALA HN 5.52 642 &rst ixpk= 0, nxpk= 0, iat= 877, 907, r1= 1.30, r2= 1.80, r3= 5.52, r4= 6.02, &end # # 3 LYS HA 4 ALA HN 4.02 642 &rst ixpk= 0, nxpk= 0, iat= 20, 40, r1= 1.30, r2= 1.80, r3= 4.02, r4= 4.52, &end # # 25 LYS HA 26 ALA HN 4.02 642 &rst ixpk= 0, nxpk= 0, iat= 309, 329, r1= 1.30, r2= 1.80, r3= 4.02, r4= 4.52, &end # # 47 LYS HA 48 ALA HN 4.02 642 &rst ixpk= 0, nxpk= 0, iat= 598, 618, r1= 1.30, r2= 1.80, r3= 4.02, r4= 4.52, &end # # 69 LYS HA 70 ALA HN 4.02 642 &rst ixpk= 0, nxpk= 0, iat= 887, 907, r1= 1.30, r2= 1.80, r3= 4.02, r4= 4.52, &end # # 3 LYS HA 4 ALA QB 6.53 593 &rst ixpk= 0, nxpk= 0, iat= 20, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2= 44, 45, 46, &end # # 25 LYS HA 26 ALA QB 6.53 593 &rst ixpk= 0, nxpk= 0, iat= 309, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2= 333, 334, 335, &end # # 47 LYS HA 48 ALA QB 6.53 593 &rst ixpk= 0, nxpk= 0, iat= 598, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2= 622, 623, 624, &end # # 69 LYS HA 70 ALA QB 6.53 593 &rst ixpk= 0, nxpk= 0, iat= 887, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2= 911, 912, 913, &end # # 3 LYS HA 6 ALA HN 5.24 644 &rst ixpk= 0, nxpk= 0, iat= 20, 60, r1= 1.30, r2= 1.80, r3= 5.24, r4= 5.74, &end # # 25 LYS HA 28 ALA HN 5.24 644 &rst ixpk= 0, nxpk= 0, iat= 309, 349, r1= 1.30, r2= 1.80, r3= 5.24, r4= 5.74, &end # # 47 LYS HA 50 ALA HN 5.24 644 &rst ixpk= 0, nxpk= 0, iat= 598, 638, r1= 1.30, r2= 1.80, r3= 5.24, r4= 5.74, &end # # 69 LYS HA 72 ALA HN 5.24 644 &rst ixpk= 0, nxpk= 0, iat= 887, 927, r1= 1.30, r2= 1.80, r3= 5.24, r4= 5.74, &end # # 3 LYS HA 6 ALA HA 8.23 802 &rst ixpk= 0, nxpk= 0, iat= 20, 62, r1= 1.30, r2= 1.80, r3= 8.23, r4= 8.73, &end # # 25 LYS HA 28 ALA HA 8.23 802 &rst ixpk= 0, nxpk= 0, iat= 309, 351, r1= 1.30, r2= 1.80, r3= 8.23, r4= 8.73, &end # # 47 LYS HA 50 ALA HA 8.23 802 &rst ixpk= 0, nxpk= 0, iat= 598, 640, r1= 1.30, r2= 1.80, r3= 8.23, r4= 8.73, &end # # 69 LYS HA 72 ALA HA 8.23 802 &rst ixpk= 0, nxpk= 0, iat= 887, 929, r1= 1.30, r2= 1.80, r3= 8.23, r4= 8.73, &end # # 3 LYS HB2 3 LYS QG 3.50 640 &rst ixpk= 0, nxpk= 0, iat= 22, -1, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr2= 25, 26, &end # # 25 LYS HB2 25 LYS QG 3.50 640 &rst ixpk= 0, nxpk= 0, iat= 311, -1, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr2= 314, 315, &end # # 47 LYS HB2 47 LYS QG 3.50 640 &rst ixpk= 0, nxpk= 0, iat= 600, -1, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr2= 603, 604, &end # # 69 LYS HB2 69 LYS QG 3.50 640 &rst ixpk= 0, nxpk= 0, iat= 889, -1, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, igr2= 892, 893, &end # # 3 LYS HB2 3 LYS QD 4.00 689 &rst ixpk= 0, nxpk= 0, iat= 22, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, igr2= 28, 29, &end # # 25 LYS HB2 25 LYS QD 4.00 689 &rst ixpk= 0, nxpk= 0, iat= 311, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, igr2= 317, 318, &end # # 47 LYS HB2 47 LYS QD 4.00 689 &rst ixpk= 0, nxpk= 0, iat= 600, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, igr2= 606, 607, &end # # 69 LYS HB2 69 LYS QD 4.00 689 &rst ixpk= 0, nxpk= 0, iat= 889, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, igr2= 895, 896, &end # # 3 LYS HB2 3 LYS QE 5.35 255 &rst ixpk= 0, nxpk= 0, iat= 22, -1, r1= 1.30, r2= 1.80, r3= 5.35, r4= 5.85, igr2= 31, 32, &end # # 25 LYS HB2 25 LYS QE 5.35 255 &rst ixpk= 0, nxpk= 0, iat= 311, -1, r1= 1.30, r2= 1.80, r3= 5.35, r4= 5.85, igr2= 320, 321, &end # # 47 LYS HB2 47 LYS QE 5.35 255 &rst ixpk= 0, nxpk= 0, iat= 600, -1, r1= 1.30, r2= 1.80, r3= 5.35, r4= 5.85, igr2= 609, 610, &end # # 69 LYS HB2 69 LYS QE 5.35 255 &rst ixpk= 0, nxpk= 0, iat= 889, -1, r1= 1.30, r2= 1.80, r3= 5.35, r4= 5.85, igr2= 898, 899, &end # # 3 LYS HB2 4 ALA HN 4.50 653 &rst ixpk= 0, nxpk= 0, iat= 22, 40, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 25 LYS HB2 26 ALA HN 4.50 653 &rst ixpk= 0, nxpk= 0, iat= 311, 329, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 47 LYS HB2 48 ALA HN 4.50 653 &rst ixpk= 0, nxpk= 0, iat= 600, 618, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 69 LYS HB2 70 ALA HN 4.50 653 &rst ixpk= 0, nxpk= 0, iat= 889, 907, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 3 LYS QG 3 LYS QD 5.30 692 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 25, 26, igr2= 28, 29, &end # # 25 LYS QG 25 LYS QD 5.30 692 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 314, 315, igr2= 317, 318, &end # # 47 LYS QG 47 LYS QD 5.30 692 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 603, 604, igr2= 606, 607, &end # # 69 LYS QG 69 LYS QD 5.30 692 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.30, r4= 5.80, igr1= 892, 893, igr2= 895, 896, &end # # 3 LYS QD 3 LYS QE 6.50 256 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, igr1= 28, 29, igr2= 31, 32, &end # # 25 LYS QD 25 LYS QE 6.50 256 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, igr1= 317, 318, igr2= 320, 321, &end # # 47 LYS QD 47 LYS QE 6.50 256 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, igr1= 606, 607, igr2= 609, 610, &end # # 69 LYS QD 69 LYS QE 6.50 256 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, igr1= 895, 896, igr2= 898, 899, &end # # 3 LYS QE 7 ALA QB 7.40 257 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.40, r4= 7.90, igr1= 31, 32, igr2= 74, 75, 76, &end # # 25 LYS QE 29 ALA QB 7.40 257 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.40, r4= 7.90, igr1= 320, 321, igr2= 363, 364, 365, &end # # 47 LYS QE 51 ALA QB 7.40 257 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.40, r4= 7.90, igr1= 609, 610, igr2= 652, 653, 654, &end # # 69 LYS QE 73 ALA QB 7.40 257 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.40, r4= 7.90, igr1= 898, 899, igr2= 941, 942, 943, &end # # 4 ALA HN 4 ALA HA 3.58 96 &rst ixpk= 0, nxpk= 0, iat= 40, 42, r1= 1.30, r2= 1.80, r3= 3.58, r4= 4.08, &end # # 26 ALA HN 26 ALA HA 3.58 96 &rst ixpk= 0, nxpk= 0, iat= 329, 331, r1= 1.30, r2= 1.80, r3= 3.58, r4= 4.08, &end # # 48 ALA HN 48 ALA HA 3.58 96 &rst ixpk= 0, nxpk= 0, iat= 618, 620, r1= 1.30, r2= 1.80, r3= 3.58, r4= 4.08, &end # # 70 ALA HN 70 ALA HA 3.58 96 &rst ixpk= 0, nxpk= 0, iat= 907, 909, r1= 1.30, r2= 1.80, r3= 3.58, r4= 4.08, &end # # 4 ALA HN 4 ALA QB 4.00 101 &rst ixpk= 0, nxpk= 0, iat= 40, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, igr2= 44, 45, 46, &end # # 26 ALA HN 26 ALA QB 4.00 101 &rst ixpk= 0, nxpk= 0, iat= 329, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, igr2= 333, 334, 335, &end # # 48 ALA HN 48 ALA QB 4.00 101 &rst ixpk= 0, nxpk= 0, iat= 618, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, igr2= 622, 623, 624, &end # # 70 ALA HN 70 ALA QB 4.00 101 &rst ixpk= 0, nxpk= 0, iat= 907, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, igr2= 911, 912, 913, &end # # 4 ALA HN 5 ALA HN 3.18 40 &rst ixpk= 0, nxpk= 0, iat= 40, 50, r1= 1.30, r2= 1.80, r3= 3.18, r4= 3.68, &end # # 26 ALA HN 27 ALA HN 3.18 40 &rst ixpk= 0, nxpk= 0, iat= 329, 339, r1= 1.30, r2= 1.80, r3= 3.18, r4= 3.68, &end # # 48 ALA HN 49 ALA HN 3.18 40 &rst ixpk= 0, nxpk= 0, iat= 618, 628, r1= 1.30, r2= 1.80, r3= 3.18, r4= 3.68, &end # # 70 ALA HN 71 ALA HN 3.18 40 &rst ixpk= 0, nxpk= 0, iat= 907, 917, r1= 1.30, r2= 1.80, r3= 3.18, r4= 3.68, &end # # 4 ALA HN 5 ALA HA 4.79 98 &rst ixpk= 0, nxpk= 0, iat= 40, 52, r1= 1.30, r2= 1.80, r3= 4.79, r4= 5.29, &end # # 26 ALA HN 27 ALA HA 4.79 98 &rst ixpk= 0, nxpk= 0, iat= 329, 341, r1= 1.30, r2= 1.80, r3= 4.79, r4= 5.29, &end # # 48 ALA HN 49 ALA HA 4.79 98 &rst ixpk= 0, nxpk= 0, iat= 618, 630, r1= 1.30, r2= 1.80, r3= 4.79, r4= 5.29, &end # # 70 ALA HN 71 ALA HA 4.79 98 &rst ixpk= 0, nxpk= 0, iat= 907, 919, r1= 1.30, r2= 1.80, r3= 4.79, r4= 5.29, &end # # 4 ALA HN 5 ALA QB 5.50 109 &rst ixpk= 0, nxpk= 0, iat= 40, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr2= 54, 55, 56, &end # # 26 ALA HN 27 ALA QB 5.50 109 &rst ixpk= 0, nxpk= 0, iat= 329, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr2= 343, 344, 345, &end # # 48 ALA HN 49 ALA QB 5.50 109 &rst ixpk= 0, nxpk= 0, iat= 618, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr2= 632, 633, 634, &end # # 70 ALA HN 71 ALA QB 5.50 109 &rst ixpk= 0, nxpk= 0, iat= 907, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr2= 921, 922, 923, &end # # 4 ALA HA 4 ALA QB 3.52 103 &rst ixpk= 0, nxpk= 0, iat= 42, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr2= 44, 45, 46, &end # # 26 ALA HA 26 ALA QB 3.52 103 &rst ixpk= 0, nxpk= 0, iat= 331, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr2= 333, 334, 335, &end # # 48 ALA HA 48 ALA QB 3.52 103 &rst ixpk= 0, nxpk= 0, iat= 620, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr2= 622, 623, 624, &end # # 70 ALA HA 70 ALA QB 3.52 103 &rst ixpk= 0, nxpk= 0, iat= 909, -1, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, igr2= 911, 912, 913, &end # # 4 ALA HA 5 ALA HN 4.00 97 &rst ixpk= 0, nxpk= 0, iat= 42, 50, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 26 ALA HA 27 ALA HN 4.00 97 &rst ixpk= 0, nxpk= 0, iat= 331, 339, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 48 ALA HA 49 ALA HN 4.00 97 &rst ixpk= 0, nxpk= 0, iat= 620, 628, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 70 ALA HA 71 ALA HN 4.00 97 &rst ixpk= 0, nxpk= 0, iat= 909, 917, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 4 ALA HA 5 ALA HA 6.48 621 &rst ixpk= 0, nxpk= 0, iat= 42, 52, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, &end # # 26 ALA HA 27 ALA HA 6.48 621 &rst ixpk= 0, nxpk= 0, iat= 331, 341, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, &end # # 48 ALA HA 49 ALA HA 6.48 621 &rst ixpk= 0, nxpk= 0, iat= 620, 630, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, &end # # 70 ALA HA 71 ALA HA 6.48 621 &rst ixpk= 0, nxpk= 0, iat= 909, 919, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, &end # # 4 ALA HA 5 ALA QB 6.53 799 &rst ixpk= 0, nxpk= 0, iat= 42, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2= 54, 55, 56, &end # # 26 ALA HA 27 ALA QB 6.53 799 &rst ixpk= 0, nxpk= 0, iat= 331, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2= 343, 344, 345, &end # # 48 ALA HA 49 ALA QB 6.53 799 &rst ixpk= 0, nxpk= 0, iat= 620, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2= 632, 633, 634, &end # # 70 ALA HA 71 ALA QB 6.53 799 &rst ixpk= 0, nxpk= 0, iat= 909, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2= 921, 922, 923, &end # # 4 ALA HA 6 ALA HN 6.00 113 &rst ixpk= 0, nxpk= 0, iat= 42, 60, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 26 ALA HA 28 ALA HN 6.00 113 &rst ixpk= 0, nxpk= 0, iat= 331, 349, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 48 ALA HA 50 ALA HN 6.00 113 &rst ixpk= 0, nxpk= 0, iat= 620, 638, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 70 ALA HA 72 ALA HN 6.00 113 &rst ixpk= 0, nxpk= 0, iat= 909, 927, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 4 ALA HA 7 ALA HN 4.50 114 &rst ixpk= 0, nxpk= 0, iat= 42, 70, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 26 ALA HA 29 ALA HN 4.50 114 &rst ixpk= 0, nxpk= 0, iat= 331, 359, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 48 ALA HA 51 ALA HN 4.50 114 &rst ixpk= 0, nxpk= 0, iat= 620, 648, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 70 ALA HA 73 ALA HN 4.50 114 &rst ixpk= 0, nxpk= 0, iat= 909, 937, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 4 ALA HA 7 ALA QB 4.48 104 &rst ixpk= 0, nxpk= 0, iat= 42, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr2= 74, 75, 76, &end # # 26 ALA HA 29 ALA QB 4.48 104 &rst ixpk= 0, nxpk= 0, iat= 331, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr2= 363, 364, 365, &end # # 48 ALA HA 51 ALA QB 4.48 104 &rst ixpk= 0, nxpk= 0, iat= 620, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr2= 652, 653, 654, &end # # 70 ALA HA 73 ALA QB 4.48 104 &rst ixpk= 0, nxpk= 0, iat= 909, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr2= 941, 942, 943, &end # # 4 ALA HA 3 LYS HB2 6.55 823 &rst ixpk= 0, nxpk= 0, iat= 42, 22, r1= 1.30, r2= 1.80, r3= 6.55, r4= 7.05, &end # # 26 ALA HA 25 LYS HB2 6.55 823 &rst ixpk= 0, nxpk= 0, iat= 331, 311, r1= 1.30, r2= 1.80, r3= 6.55, r4= 7.05, &end # # 48 ALA HA 47 LYS HB2 6.55 823 &rst ixpk= 0, nxpk= 0, iat= 620, 600, r1= 1.30, r2= 1.80, r3= 6.55, r4= 7.05, &end # # 70 ALA HA 69 LYS HB2 6.55 823 &rst ixpk= 0, nxpk= 0, iat= 909, 889, r1= 1.30, r2= 1.80, r3= 6.55, r4= 7.05, &end # # 4 ALA QB 5 ALA HN 4.14 661 &rst ixpk= 0, nxpk= 0, iat= -1, 50, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, igr1= 44, 45, 46, &end # # 26 ALA QB 27 ALA HN 4.14 661 &rst ixpk= 0, nxpk= 0, iat= -1, 339, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, igr1= 333, 334, 335, &end # # 48 ALA QB 49 ALA HN 4.14 661 &rst ixpk= 0, nxpk= 0, iat= -1, 628, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, igr1= 622, 623, 624, &end # # 70 ALA QB 71 ALA HN 4.14 661 &rst ixpk= 0, nxpk= 0, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, igr1= 911, 912, 913, &end # # 4 ALA QB 5 ALA HN 6.53 100 &rst ixpk= 0, nxpk= 0, iat= -1, 50, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 44, 45, 46, &end # # 26 ALA QB 27 ALA HN 6.53 100 &rst ixpk= 0, nxpk= 0, iat= -1, 339, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 333, 334, 335, &end # # 48 ALA QB 49 ALA HN 6.53 100 &rst ixpk= 0, nxpk= 0, iat= -1, 628, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 622, 623, 624, &end # # 70 ALA QB 71 ALA HN 6.53 100 &rst ixpk= 0, nxpk= 0, iat= -1, 917, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 911, 912, 913, &end # # 4 ALA QB 5 ALA HA 5.47 105 &rst ixpk= 0, nxpk= 0, iat= -1, 52, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 44, 45, 46, &end # # 26 ALA QB 27 ALA HA 5.47 105 &rst ixpk= 0, nxpk= 0, iat= -1, 341, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 333, 334, 335, &end # # 48 ALA QB 49 ALA HA 5.47 105 &rst ixpk= 0, nxpk= 0, iat= -1, 630, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 622, 623, 624, &end # # 70 ALA QB 71 ALA HA 5.47 105 &rst ixpk= 0, nxpk= 0, iat= -1, 919, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 911, 912, 913, &end # # 4 ALA QB 5 ALA QB 7.00 693 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 44, 45, 46, igr2= 54, 55, 56, &end # # 26 ALA QB 27 ALA QB 7.00 693 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 333, 334, 335, igr2= 343, 344, 345, &end # # 48 ALA QB 49 ALA QB 7.00 693 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 622, 623, 624, igr2= 632, 633, 634, &end # # 70 ALA QB 71 ALA QB 7.00 693 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 911, 912, 913, igr2= 921, 922, 923, &end # # 4 ALA QB 6 ALA HN 6.38 680 &rst ixpk= 0, nxpk= 0, iat= -1, 60, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr1= 44, 45, 46, &end # # 26 ALA QB 28 ALA HN 6.38 680 &rst ixpk= 0, nxpk= 0, iat= -1, 349, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr1= 333, 334, 335, &end # # 48 ALA QB 50 ALA HN 6.38 680 &rst ixpk= 0, nxpk= 0, iat= -1, 638, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr1= 622, 623, 624, &end # # 70 ALA QB 72 ALA HN 6.38 680 &rst ixpk= 0, nxpk= 0, iat= -1, 927, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr1= 911, 912, 913, &end # # 4 ALA QB 7 ALA HN 6.53 102 &rst ixpk= 0, nxpk= 0, iat= -1, 70, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 44, 45, 46, &end # # 26 ALA QB 29 ALA HN 6.53 102 &rst ixpk= 0, nxpk= 0, iat= -1, 359, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 333, 334, 335, &end # # 48 ALA QB 51 ALA HN 6.53 102 &rst ixpk= 0, nxpk= 0, iat= -1, 648, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 622, 623, 624, &end # # 70 ALA QB 73 ALA HN 6.53 102 &rst ixpk= 0, nxpk= 0, iat= -1, 937, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 911, 912, 913, &end # # 4 ALA QB 8 ALA HN 5.72 110 &rst ixpk= 0, nxpk= 0, iat= -1, 80, r1= 1.30, r2= 1.80, r3= 5.72, r4= 6.22, igr1= 44, 45, 46, &end # # 26 ALA QB 30 ALA HN 5.72 110 &rst ixpk= 0, nxpk= 0, iat= -1, 369, r1= 1.30, r2= 1.80, r3= 5.72, r4= 6.22, igr1= 333, 334, 335, &end # # 48 ALA QB 52 ALA HN 5.72 110 &rst ixpk= 0, nxpk= 0, iat= -1, 658, r1= 1.30, r2= 1.80, r3= 5.72, r4= 6.22, igr1= 622, 623, 624, &end # # 70 ALA QB 74 ALA HN 5.72 110 &rst ixpk= 0, nxpk= 0, iat= -1, 947, r1= 1.30, r2= 1.80, r3= 5.72, r4= 6.22, igr1= 911, 912, 913, &end # # 5 ALA HN 5 ALA HA 3.02 58 &rst ixpk= 0, nxpk= 0, iat= 50, 52, r1= 1.30, r2= 1.80, r3= 3.02, r4= 3.52, &end # # 27 ALA HN 27 ALA HA 3.02 58 &rst ixpk= 0, nxpk= 0, iat= 339, 341, r1= 1.30, r2= 1.80, r3= 3.02, r4= 3.52, &end # # 49 ALA HN 49 ALA HA 3.02 58 &rst ixpk= 0, nxpk= 0, iat= 628, 630, r1= 1.30, r2= 1.80, r3= 3.02, r4= 3.52, &end # # 71 ALA HN 71 ALA HA 3.02 58 &rst ixpk= 0, nxpk= 0, iat= 917, 919, r1= 1.30, r2= 1.80, r3= 3.02, r4= 3.52, &end # # 5 ALA HN 5 ALA QB 4.04 61 &rst ixpk= 0, nxpk= 0, iat= 50, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2= 54, 55, 56, &end # # 27 ALA HN 27 ALA QB 4.04 61 &rst ixpk= 0, nxpk= 0, iat= 339, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2= 343, 344, 345, &end # # 49 ALA HN 49 ALA QB 4.04 61 &rst ixpk= 0, nxpk= 0, iat= 628, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2= 632, 633, 634, &end # # 71 ALA HN 71 ALA QB 4.04 61 &rst ixpk= 0, nxpk= 0, iat= 917, -1, r1= 1.30, r2= 1.80, r3= 4.04, r4= 4.54, igr2= 921, 922, 923, &end # # 5 ALA HN 6 ALA HN 4.05 37 &rst ixpk= 0, nxpk= 0, iat= 50, 60, r1= 1.30, r2= 1.80, r3= 4.05, r4= 4.55, &end # # 27 ALA HN 28 ALA HN 4.05 37 &rst ixpk= 0, nxpk= 0, iat= 339, 349, r1= 1.30, r2= 1.80, r3= 4.05, r4= 4.55, &end # # 49 ALA HN 50 ALA HN 4.05 37 &rst ixpk= 0, nxpk= 0, iat= 628, 638, r1= 1.30, r2= 1.80, r3= 4.05, r4= 4.55, &end # # 71 ALA HN 72 ALA HN 4.05 37 &rst ixpk= 0, nxpk= 0, iat= 917, 927, r1= 1.30, r2= 1.80, r3= 4.05, r4= 4.55, &end # # 5 ALA HN 6 ALA HA 6.00 60 &rst ixpk= 0, nxpk= 0, iat= 50, 62, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 27 ALA HN 28 ALA HA 6.00 60 &rst ixpk= 0, nxpk= 0, iat= 339, 351, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 49 ALA HN 50 ALA HA 6.00 60 &rst ixpk= 0, nxpk= 0, iat= 628, 640, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 71 ALA HN 72 ALA HA 6.00 60 &rst ixpk= 0, nxpk= 0, iat= 917, 929, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 5 ALA HN 53 ILE QG2 8.00 125 &rst ixpk= 0, nxpk= 0, iat= 50, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr2= 674, 675, 676, &end # # 27 ALA HN 75 ILE QG2 8.00 125 &rst ixpk= 0, nxpk= 0, iat= 339, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr2= 963, 964, 965, &end # # 49 ALA HN 9 ILE QG2 8.00 125 &rst ixpk= 0, nxpk= 0, iat= 628, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr2= 96, 97, 98, &end # # 71 ALA HN 31 ILE QG2 8.00 125 &rst ixpk= 0, nxpk= 0, iat= 917, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr2= 385, 386, 387, &end # # 5 ALA HN 9 ILE QD1 7.00 126 &rst ixpk= 0, nxpk= 0, iat= 50, -1, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr2= 103, 104, 105, &end # # 27 ALA HN 31 ILE QD1 7.00 126 &rst ixpk= 0, nxpk= 0, iat= 339, -1, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr2= 392, 393, 394, &end # # 49 ALA HN 53 ILE QD1 7.00 126 &rst ixpk= 0, nxpk= 0, iat= 628, -1, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr2= 681, 682, 683, &end # # 71 ALA HN 75 ILE QD1 7.00 126 &rst ixpk= 0, nxpk= 0, iat= 917, -1, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr2= 970, 971, 972, &end # # 5 ALA HA 5 ALA QB 4.00 63 &rst ixpk= 0, nxpk= 0, iat= 52, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, igr2= 54, 55, 56, &end # # 27 ALA HA 27 ALA QB 4.00 63 &rst ixpk= 0, nxpk= 0, iat= 341, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, igr2= 343, 344, 345, &end # # 49 ALA HA 49 ALA QB 4.00 63 &rst ixpk= 0, nxpk= 0, iat= 630, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, igr2= 632, 633, 634, &end # # 71 ALA HA 71 ALA QB 4.00 63 &rst ixpk= 0, nxpk= 0, iat= 919, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, igr2= 921, 922, 923, &end # # 5 ALA HA 6 ALA HN 4.50 59 &rst ixpk= 0, nxpk= 0, iat= 52, 60, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 27 ALA HA 28 ALA HN 4.50 59 &rst ixpk= 0, nxpk= 0, iat= 341, 349, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 49 ALA HA 50 ALA HN 4.50 59 &rst ixpk= 0, nxpk= 0, iat= 630, 638, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 71 ALA HA 72 ALA HN 4.50 59 &rst ixpk= 0, nxpk= 0, iat= 919, 927, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 5 ALA HA 7 ALA HN 6.51 762 &rst ixpk= 0, nxpk= 0, iat= 52, 70, r1= 1.30, r2= 1.80, r3= 6.51, r4= 7.01, &end # # 27 ALA HA 29 ALA HN 6.51 762 &rst ixpk= 0, nxpk= 0, iat= 341, 359, r1= 1.30, r2= 1.80, r3= 6.51, r4= 7.01, &end # # 49 ALA HA 51 ALA HN 6.51 762 &rst ixpk= 0, nxpk= 0, iat= 630, 648, r1= 1.30, r2= 1.80, r3= 6.51, r4= 7.01, &end # # 71 ALA HA 73 ALA HN 6.51 762 &rst ixpk= 0, nxpk= 0, iat= 919, 937, r1= 1.30, r2= 1.80, r3= 6.51, r4= 7.01, &end # # 5 ALA HA 8 ALA HN 4.00 78 &rst ixpk= 0, nxpk= 0, iat= 52, 80, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 27 ALA HA 30 ALA HN 4.00 78 &rst ixpk= 0, nxpk= 0, iat= 341, 369, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 49 ALA HA 52 ALA HN 4.00 78 &rst ixpk= 0, nxpk= 0, iat= 630, 658, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 71 ALA HA 74 ALA HN 4.00 78 &rst ixpk= 0, nxpk= 0, iat= 919, 947, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 5 ALA HA 2 ALA HA 6.45 620 &rst ixpk= 0, nxpk= 0, iat= 52, 10, r1= 1.30, r2= 1.80, r3= 6.45, r4= 6.95, &end # # 27 ALA HA 24 ALA HA 6.45 620 &rst ixpk= 0, nxpk= 0, iat= 341, 299, r1= 1.30, r2= 1.80, r3= 6.45, r4= 6.95, &end # # 49 ALA HA 46 ALA HA 6.45 620 &rst ixpk= 0, nxpk= 0, iat= 630, 588, r1= 1.30, r2= 1.80, r3= 6.45, r4= 6.95, &end # # 71 ALA HA 68 ALA HA 6.45 620 &rst ixpk= 0, nxpk= 0, iat= 919, 877, r1= 1.30, r2= 1.80, r3= 6.45, r4= 6.95, &end # # 5 ALA HA 8 ALA QB 4.23 93 &rst ixpk= 0, nxpk= 0, iat= 52, -1, r1= 1.30, r2= 1.80, r3= 4.23, r4= 4.73, igr2= 84, 85, 86, &end # # 27 ALA HA 30 ALA QB 4.23 93 &rst ixpk= 0, nxpk= 0, iat= 341, -1, r1= 1.30, r2= 1.80, r3= 4.23, r4= 4.73, igr2= 373, 374, 375, &end # # 49 ALA HA 52 ALA QB 4.23 93 &rst ixpk= 0, nxpk= 0, iat= 630, -1, r1= 1.30, r2= 1.80, r3= 4.23, r4= 4.73, igr2= 662, 663, 664, &end # # 71 ALA HA 74 ALA QB 4.23 93 &rst ixpk= 0, nxpk= 0, iat= 919, -1, r1= 1.30, r2= 1.80, r3= 4.23, r4= 4.73, igr2= 951, 952, 953, &end # # 5 ALA HA 9 ILE HN 5.50 212 &rst ixpk= 0, nxpk= 0, iat= 52, 90, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 27 ALA HA 31 ILE HN 5.50 212 &rst ixpk= 0, nxpk= 0, iat= 341, 379, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 ALA HA 53 ILE HN 5.50 212 &rst ixpk= 0, nxpk= 0, iat= 630, 668, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 71 ALA HA 75 ILE HN 5.50 212 &rst ixpk= 0, nxpk= 0, iat= 919, 957, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 5 ALA HA 9 ILE QG2 6.00 129 &rst ixpk= 0, nxpk= 0, iat= 52, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 96, 97, 98, &end # # 27 ALA HA 31 ILE QG2 6.00 129 &rst ixpk= 0, nxpk= 0, iat= 341, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 385, 386, 387, &end # # 49 ALA HA 53 ILE QG2 6.00 129 &rst ixpk= 0, nxpk= 0, iat= 630, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 674, 675, 676, &end # # 71 ALA HA 75 ILE QG2 6.00 129 &rst ixpk= 0, nxpk= 0, iat= 919, -1, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr2= 963, 964, 965, &end # # 5 ALA HA 9 ILE HG12 5.50 145 &rst ixpk= 0, nxpk= 0, iat= 52, 100, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 27 ALA HA 31 ILE HG12 5.50 145 &rst ixpk= 0, nxpk= 0, iat= 341, 389, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 49 ALA HA 53 ILE HG12 5.50 145 &rst ixpk= 0, nxpk= 0, iat= 630, 678, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 71 ALA HA 75 ILE HG12 5.50 145 &rst ixpk= 0, nxpk= 0, iat= 919, 967, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 5 ALA HA 9 ILE HG13 6.07 201 &rst ixpk= 0, nxpk= 0, iat= 52, 101, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, &end # # 27 ALA HA 31 ILE HG13 6.07 201 &rst ixpk= 0, nxpk= 0, iat= 341, 390, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, &end # # 49 ALA HA 53 ILE HG13 6.07 201 &rst ixpk= 0, nxpk= 0, iat= 630, 679, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, &end # # 71 ALA HA 75 ILE HG13 6.07 201 &rst ixpk= 0, nxpk= 0, iat= 919, 968, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, &end # # 5 ALA HA 9 ILE QD1 5.50 130 &rst ixpk= 0, nxpk= 0, iat= 52, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr2= 103, 104, 105, &end # # 27 ALA HA 31 ILE QD1 5.50 130 &rst ixpk= 0, nxpk= 0, iat= 341, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr2= 392, 393, 394, &end # # 49 ALA HA 53 ILE QD1 5.50 130 &rst ixpk= 0, nxpk= 0, iat= 630, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr2= 681, 682, 683, &end # # 71 ALA HA 75 ILE QD1 5.50 130 &rst ixpk= 0, nxpk= 0, iat= 919, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr2= 970, 971, 972, &end # # 5 ALA QB 6 ALA HN 5.00 62 &rst ixpk= 0, nxpk= 0, iat= -1, 60, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 54, 55, 56, &end # # 27 ALA QB 28 ALA HN 5.00 62 &rst ixpk= 0, nxpk= 0, iat= -1, 349, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 343, 344, 345, &end # # 49 ALA QB 50 ALA HN 5.00 62 &rst ixpk= 0, nxpk= 0, iat= -1, 638, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 632, 633, 634, &end # # 71 ALA QB 72 ALA HN 5.00 62 &rst ixpk= 0, nxpk= 0, iat= -1, 927, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 921, 922, 923, &end # # 5 ALA QB 6 ALA HA 5.50 514 &rst ixpk= 0, nxpk= 0, iat= -1, 62, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr1= 54, 55, 56, &end # # 27 ALA QB 28 ALA HA 5.50 514 &rst ixpk= 0, nxpk= 0, iat= -1, 351, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr1= 343, 344, 345, &end # # 49 ALA QB 50 ALA HA 5.50 514 &rst ixpk= 0, nxpk= 0, iat= -1, 640, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr1= 632, 633, 634, &end # # 71 ALA QB 72 ALA HA 5.50 514 &rst ixpk= 0, nxpk= 0, iat= -1, 929, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr1= 921, 922, 923, &end # # 5 ALA QB 6 ALA QB 6.28 408 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.28, r4= 6.78, igr1= 54, 55, 56, igr2= 64, 65, 66, &end # # 27 ALA QB 28 ALA QB 6.28 408 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.28, r4= 6.78, igr1= 343, 344, 345, igr2= 353, 354, 355, &end # # 49 ALA QB 50 ALA QB 6.28 408 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.28, r4= 6.78, igr1= 632, 633, 634, igr2= 642, 643, 644, &end # # 71 ALA QB 72 ALA QB 6.28 408 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.28, r4= 6.78, igr1= 921, 922, 923, igr2= 931, 932, 933, &end # # 5 ALA QB 7 ALA HN 6.32 91 &rst ixpk= 0, nxpk= 0, iat= -1, 70, r1= 1.30, r2= 1.80, r3= 6.32, r4= 6.82, igr1= 54, 55, 56, &end # # 27 ALA QB 29 ALA HN 6.32 91 &rst ixpk= 0, nxpk= 0, iat= -1, 359, r1= 1.30, r2= 1.80, r3= 6.32, r4= 6.82, igr1= 343, 344, 345, &end # # 49 ALA QB 51 ALA HN 6.32 91 &rst ixpk= 0, nxpk= 0, iat= -1, 648, r1= 1.30, r2= 1.80, r3= 6.32, r4= 6.82, igr1= 632, 633, 634, &end # # 71 ALA QB 73 ALA HN 6.32 91 &rst ixpk= 0, nxpk= 0, iat= -1, 937, r1= 1.30, r2= 1.80, r3= 6.32, r4= 6.82, igr1= 921, 922, 923, &end # # 5 ALA QB 8 ALA HN 7.53 89 &rst ixpk= 0, nxpk= 0, iat= -1, 80, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 54, 55, 56, &end # # 27 ALA QB 30 ALA HN 7.53 89 &rst ixpk= 0, nxpk= 0, iat= -1, 369, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 343, 344, 345, &end # # 49 ALA QB 52 ALA HN 7.53 89 &rst ixpk= 0, nxpk= 0, iat= -1, 658, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 632, 633, 634, &end # # 71 ALA QB 74 ALA HN 7.53 89 &rst ixpk= 0, nxpk= 0, iat= -1, 947, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 921, 922, 923, &end # # 5 ALA QB 9 ILE HN 5.81 206 &rst ixpk= 0, nxpk= 0, iat= -1, 90, r1= 1.30, r2= 1.80, r3= 5.81, r4= 6.31, igr1= 54, 55, 56, &end # # 27 ALA QB 31 ILE HN 5.81 206 &rst ixpk= 0, nxpk= 0, iat= -1, 379, r1= 1.30, r2= 1.80, r3= 5.81, r4= 6.31, igr1= 343, 344, 345, &end # # 49 ALA QB 53 ILE HN 5.81 206 &rst ixpk= 0, nxpk= 0, iat= -1, 668, r1= 1.30, r2= 1.80, r3= 5.81, r4= 6.31, igr1= 632, 633, 634, &end # # 71 ALA QB 75 ILE HN 5.81 206 &rst ixpk= 0, nxpk= 0, iat= -1, 957, r1= 1.30, r2= 1.80, r3= 5.81, r4= 6.31, igr1= 921, 922, 923, &end # # 5 ALA QB 9 ILE HA 8.00 200 &rst ixpk= 0, nxpk= 0, iat= -1, 92, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr1= 54, 55, 56, &end # # 27 ALA QB 31 ILE HA 8.00 200 &rst ixpk= 0, nxpk= 0, iat= -1, 381, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr1= 343, 344, 345, &end # # 49 ALA QB 53 ILE HA 8.00 200 &rst ixpk= 0, nxpk= 0, iat= -1, 670, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr1= 632, 633, 634, &end # # 71 ALA QB 75 ILE HA 8.00 200 &rst ixpk= 0, nxpk= 0, iat= -1, 959, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr1= 921, 922, 923, &end # # 5 ALA QB 9 ILE QG2 6.81 142 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 54, 55, 56, igr2= 96, 97, 98, &end # # 27 ALA QB 31 ILE QG2 6.81 142 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 343, 344, 345, igr2= 385, 386, 387, &end # # 49 ALA QB 53 ILE QG2 6.81 142 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 632, 633, 634, igr2= 674, 675, 676, &end # # 71 ALA QB 75 ILE QG2 6.81 142 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, igr1= 921, 922, 923, igr2= 963, 964, 965, &end # # 5 ALA QB 9 ILE HG12 6.56 144 &rst ixpk= 0, nxpk= 0, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 6.56, r4= 7.06, igr1= 54, 55, 56, &end # # 27 ALA QB 31 ILE HG12 6.56 144 &rst ixpk= 0, nxpk= 0, iat= -1, 389, r1= 1.30, r2= 1.80, r3= 6.56, r4= 7.06, igr1= 343, 344, 345, &end # # 49 ALA QB 53 ILE HG12 6.56 144 &rst ixpk= 0, nxpk= 0, iat= -1, 678, r1= 1.30, r2= 1.80, r3= 6.56, r4= 7.06, igr1= 632, 633, 634, &end # # 71 ALA QB 75 ILE HG12 6.56 144 &rst ixpk= 0, nxpk= 0, iat= -1, 967, r1= 1.30, r2= 1.80, r3= 6.56, r4= 7.06, igr1= 921, 922, 923, &end # # 5 ALA QB 9 ILE HG13 7.00 203 &rst ixpk= 0, nxpk= 0, iat= -1, 101, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 54, 55, 56, &end # # 27 ALA QB 31 ILE HG13 7.00 203 &rst ixpk= 0, nxpk= 0, iat= -1, 390, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 343, 344, 345, &end # # 49 ALA QB 53 ILE HG13 7.00 203 &rst ixpk= 0, nxpk= 0, iat= -1, 679, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 632, 633, 634, &end # # 71 ALA QB 75 ILE HG13 7.00 203 &rst ixpk= 0, nxpk= 0, iat= -1, 968, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 921, 922, 923, &end # # 5 ALA QB 9 ILE QD1 6.80 143 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.80, r4= 7.30, igr1= 54, 55, 56, igr2= 103, 104, 105, &end # # 27 ALA QB 31 ILE QD1 6.80 143 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.80, r4= 7.30, igr1= 343, 344, 345, igr2= 392, 393, 394, &end # # 49 ALA QB 53 ILE QD1 6.80 143 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.80, r4= 7.30, igr1= 632, 633, 634, igr2= 681, 682, 683, &end # # 71 ALA QB 75 ILE QD1 6.80 143 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.80, r4= 7.30, igr1= 921, 922, 923, igr2= 970, 971, 972, &end # # 5 ALA QB 10 LYS HN 7.53 588 &rst ixpk= 0, nxpk= 0, iat= -1, 109, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 54, 55, 56, &end # # 27 ALA QB 32 LYS HN 7.53 588 &rst ixpk= 0, nxpk= 0, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 343, 344, 345, &end # # 49 ALA QB 54 LYS HN 7.53 588 &rst ixpk= 0, nxpk= 0, iat= -1, 687, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 632, 633, 634, &end # # 71 ALA QB 76 LYS HN 7.53 588 &rst ixpk= 0, nxpk= 0, iat= -1, 976, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 921, 922, 923, &end # # 6 ALA HN 6 ALA HA 3.05 44 &rst ixpk= 0, nxpk= 0, iat= 60, 62, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 28 ALA HN 28 ALA HA 3.05 44 &rst ixpk= 0, nxpk= 0, iat= 349, 351, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 50 ALA HN 50 ALA HA 3.05 44 &rst ixpk= 0, nxpk= 0, iat= 638, 640, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 72 ALA HN 72 ALA HA 3.05 44 &rst ixpk= 0, nxpk= 0, iat= 927, 929, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 6 ALA HN 6 ALA QB 4.53 42 &rst ixpk= 0, nxpk= 0, iat= 60, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 64, 65, 66, &end # # 28 ALA HN 28 ALA QB 4.53 42 &rst ixpk= 0, nxpk= 0, iat= 349, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 353, 354, 355, &end # # 50 ALA HN 50 ALA QB 4.53 42 &rst ixpk= 0, nxpk= 0, iat= 638, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 642, 643, 644, &end # # 72 ALA HN 72 ALA QB 4.53 42 &rst ixpk= 0, nxpk= 0, iat= 927, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 931, 932, 933, &end # # 6 ALA HN 7 ALA HN 3.05 35 &rst ixpk= 0, nxpk= 0, iat= 60, 70, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 28 ALA HN 29 ALA HN 3.05 35 &rst ixpk= 0, nxpk= 0, iat= 349, 359, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 50 ALA HN 51 ALA HN 3.05 35 &rst ixpk= 0, nxpk= 0, iat= 638, 648, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 72 ALA HN 73 ALA HN 3.05 35 &rst ixpk= 0, nxpk= 0, iat= 927, 937, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 6 ALA HN 9 ILE QG2 7.53 119 &rst ixpk= 0, nxpk= 0, iat= 60, -1, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr2= 96, 97, 98, &end # # 28 ALA HN 31 ILE QG2 7.53 119 &rst ixpk= 0, nxpk= 0, iat= 349, -1, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr2= 385, 386, 387, &end # # 50 ALA HN 53 ILE QG2 7.53 119 &rst ixpk= 0, nxpk= 0, iat= 638, -1, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr2= 674, 675, 676, &end # # 72 ALA HN 75 ILE QG2 7.53 119 &rst ixpk= 0, nxpk= 0, iat= 927, -1, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr2= 963, 964, 965, &end # # 6 ALA HA 6 ALA QB 3.46 50 &rst ixpk= 0, nxpk= 0, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 3.46, r4= 3.96, igr2= 64, 65, 66, &end # # 28 ALA HA 28 ALA QB 3.46 50 &rst ixpk= 0, nxpk= 0, iat= 351, -1, r1= 1.30, r2= 1.80, r3= 3.46, r4= 3.96, igr2= 353, 354, 355, &end # # 50 ALA HA 50 ALA QB 3.46 50 &rst ixpk= 0, nxpk= 0, iat= 640, -1, r1= 1.30, r2= 1.80, r3= 3.46, r4= 3.96, igr2= 642, 643, 644, &end # # 72 ALA HA 72 ALA QB 3.46 50 &rst ixpk= 0, nxpk= 0, iat= 929, -1, r1= 1.30, r2= 1.80, r3= 3.46, r4= 3.96, igr2= 931, 932, 933, &end # # 6 ALA HA 7 ALA HN 5.01 45 &rst ixpk= 0, nxpk= 0, iat= 62, 70, r1= 1.30, r2= 1.80, r3= 5.01, r4= 5.51, &end # # 28 ALA HA 29 ALA HN 5.01 45 &rst ixpk= 0, nxpk= 0, iat= 351, 359, r1= 1.30, r2= 1.80, r3= 5.01, r4= 5.51, &end # # 50 ALA HA 51 ALA HN 5.01 45 &rst ixpk= 0, nxpk= 0, iat= 640, 648, r1= 1.30, r2= 1.80, r3= 5.01, r4= 5.51, &end # # 72 ALA HA 73 ALA HN 5.01 45 &rst ixpk= 0, nxpk= 0, iat= 929, 937, r1= 1.30, r2= 1.80, r3= 5.01, r4= 5.51, &end # # 6 ALA HA 8 ALA HN 7.53 86 &rst ixpk= 0, nxpk= 0, iat= 62, 80, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, &end # # 28 ALA HA 30 ALA HN 7.53 86 &rst ixpk= 0, nxpk= 0, iat= 351, 369, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, &end # # 50 ALA HA 52 ALA HN 7.53 86 &rst ixpk= 0, nxpk= 0, iat= 640, 658, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, &end # # 72 ALA HA 74 ALA HN 7.53 86 &rst ixpk= 0, nxpk= 0, iat= 929, 947, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, &end # # 6 ALA HA 9 ILE HN 4.00 211 &rst ixpk= 0, nxpk= 0, iat= 62, 90, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 28 ALA HA 31 ILE HN 4.00 211 &rst ixpk= 0, nxpk= 0, iat= 351, 379, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 50 ALA HA 53 ILE HN 4.00 211 &rst ixpk= 0, nxpk= 0, iat= 640, 668, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 72 ALA HA 75 ILE HN 4.00 211 &rst ixpk= 0, nxpk= 0, iat= 929, 957, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 6 ALA HA 9 ILE HB 3.99 190 &rst ixpk= 0, nxpk= 0, iat= 62, 94, r1= 1.30, r2= 1.80, r3= 3.99, r4= 4.49, &end # # 28 ALA HA 31 ILE HB 3.99 190 &rst ixpk= 0, nxpk= 0, iat= 351, 383, r1= 1.30, r2= 1.80, r3= 3.99, r4= 4.49, &end # # 50 ALA HA 53 ILE HB 3.99 190 &rst ixpk= 0, nxpk= 0, iat= 640, 672, r1= 1.30, r2= 1.80, r3= 3.99, r4= 4.49, &end # # 72 ALA HA 75 ILE HB 3.99 190 &rst ixpk= 0, nxpk= 0, iat= 929, 961, r1= 1.30, r2= 1.80, r3= 3.99, r4= 4.49, &end # # 6 ALA HA 9 ILE QG2 4.45 131 &rst ixpk= 0, nxpk= 0, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr2= 96, 97, 98, &end # # 28 ALA HA 31 ILE QG2 4.45 131 &rst ixpk= 0, nxpk= 0, iat= 351, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr2= 385, 386, 387, &end # # 50 ALA HA 53 ILE QG2 4.45 131 &rst ixpk= 0, nxpk= 0, iat= 640, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr2= 674, 675, 676, &end # # 72 ALA HA 75 ILE QG2 4.45 131 &rst ixpk= 0, nxpk= 0, iat= 929, -1, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, igr2= 963, 964, 965, &end # # 6 ALA HA 9 ILE HG12 7.50 146 &rst ixpk= 0, nxpk= 0, iat= 62, 100, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 28 ALA HA 31 ILE HG12 7.50 146 &rst ixpk= 0, nxpk= 0, iat= 351, 389, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 50 ALA HA 53 ILE HG12 7.50 146 &rst ixpk= 0, nxpk= 0, iat= 640, 678, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 72 ALA HA 75 ILE HG12 7.50 146 &rst ixpk= 0, nxpk= 0, iat= 929, 967, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 6 ALA HA 9 ILE HG13 7.47 513 &rst ixpk= 0, nxpk= 0, iat= 62, 101, r1= 1.30, r2= 1.80, r3= 7.47, r4= 7.97, &end # # 28 ALA HA 31 ILE HG13 7.47 513 &rst ixpk= 0, nxpk= 0, iat= 351, 390, r1= 1.30, r2= 1.80, r3= 7.47, r4= 7.97, &end # # 50 ALA HA 53 ILE HG13 7.47 513 &rst ixpk= 0, nxpk= 0, iat= 640, 679, r1= 1.30, r2= 1.80, r3= 7.47, r4= 7.97, &end # # 72 ALA HA 75 ILE HG13 7.47 513 &rst ixpk= 0, nxpk= 0, iat= 929, 968, r1= 1.30, r2= 1.80, r3= 7.47, r4= 7.97, &end # # 6 ALA HA 9 ILE QD1 5.69 185 &rst ixpk= 0, nxpk= 0, iat= 62, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr2= 103, 104, 105, &end # # 28 ALA HA 31 ILE QD1 5.69 185 &rst ixpk= 0, nxpk= 0, iat= 351, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr2= 392, 393, 394, &end # # 50 ALA HA 53 ILE QD1 5.69 185 &rst ixpk= 0, nxpk= 0, iat= 640, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr2= 681, 682, 683, &end # # 72 ALA HA 75 ILE QD1 5.69 185 &rst ixpk= 0, nxpk= 0, iat= 929, -1, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr2= 970, 971, 972, &end # # 6 ALA HA 10 LYS HN 6.00 565 &rst ixpk= 0, nxpk= 0, iat= 62, 109, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 28 ALA HA 32 LYS HN 6.00 565 &rst ixpk= 0, nxpk= 0, iat= 351, 398, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 50 ALA HA 54 LYS HN 6.00 565 &rst ixpk= 0, nxpk= 0, iat= 640, 687, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 72 ALA HA 76 LYS HN 6.00 565 &rst ixpk= 0, nxpk= 0, iat= 929, 976, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 6 ALA QB 7 ALA HN 4.53 43 &rst ixpk= 0, nxpk= 0, iat= -1, 70, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 64, 65, 66, &end # # 28 ALA QB 29 ALA HN 4.53 43 &rst ixpk= 0, nxpk= 0, iat= -1, 359, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 353, 354, 355, &end # # 50 ALA QB 51 ALA HN 4.53 43 &rst ixpk= 0, nxpk= 0, iat= -1, 648, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 642, 643, 644, &end # # 72 ALA QB 73 ALA HN 4.53 43 &rst ixpk= 0, nxpk= 0, iat= -1, 937, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr1= 931, 932, 933, &end # # 6 ALA QB 8 ALA HN 6.53 90 &rst ixpk= 0, nxpk= 0, iat= -1, 80, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 64, 65, 66, &end # # 28 ALA QB 30 ALA HN 6.53 90 &rst ixpk= 0, nxpk= 0, iat= -1, 369, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 353, 354, 355, &end # # 50 ALA QB 52 ALA HN 6.53 90 &rst ixpk= 0, nxpk= 0, iat= -1, 658, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 642, 643, 644, &end # # 72 ALA QB 74 ALA HN 6.53 90 &rst ixpk= 0, nxpk= 0, iat= -1, 947, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 931, 932, 933, &end # # 6 ALA QB 9 ILE QG2 7.06 167 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.06, r4= 7.56, igr1= 64, 65, 66, igr2= 96, 97, 98, &end # # 28 ALA QB 31 ILE QG2 7.06 167 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.06, r4= 7.56, igr1= 353, 354, 355, igr2= 385, 386, 387, &end # # 50 ALA QB 53 ILE QG2 7.06 167 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.06, r4= 7.56, igr1= 642, 643, 644, igr2= 674, 675, 676, &end # # 72 ALA QB 75 ILE QG2 7.06 167 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.06, r4= 7.56, igr1= 931, 932, 933, igr2= 963, 964, 965, &end # # 6 ALA QB 9 ILE QD1 8.06 410 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.06, r4= 8.56, igr1= 64, 65, 66, igr2= 103, 104, 105, &end # # 28 ALA QB 31 ILE QD1 8.06 410 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.06, r4= 8.56, igr1= 353, 354, 355, igr2= 392, 393, 394, &end # # 50 ALA QB 53 ILE QD1 8.06 410 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.06, r4= 8.56, igr1= 642, 643, 644, igr2= 681, 682, 683, &end # # 72 ALA QB 75 ILE QD1 8.06 410 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.06, r4= 8.56, igr1= 931, 932, 933, igr2= 970, 971, 972, &end # # 7 ALA HN 7 ALA HA 3.00 47 &rst ixpk= 0, nxpk= 0, iat= 70, 72, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 29 ALA HN 29 ALA HA 3.00 47 &rst ixpk= 0, nxpk= 0, iat= 359, 361, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 51 ALA HN 51 ALA HA 3.00 47 &rst ixpk= 0, nxpk= 0, iat= 648, 650, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 73 ALA HN 73 ALA HA 3.00 47 &rst ixpk= 0, nxpk= 0, iat= 937, 939, r1= 1.30, r2= 1.80, r3= 3.00, r4= 3.50, &end # # 7 ALA HN 7 ALA QB 4.53 52 &rst ixpk= 0, nxpk= 0, iat= 70, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 74, 75, 76, &end # # 29 ALA HN 29 ALA QB 4.53 52 &rst ixpk= 0, nxpk= 0, iat= 359, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 363, 364, 365, &end # # 51 ALA HN 51 ALA QB 4.53 52 &rst ixpk= 0, nxpk= 0, iat= 648, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 652, 653, 654, &end # # 73 ALA HN 73 ALA QB 4.53 52 &rst ixpk= 0, nxpk= 0, iat= 937, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 941, 942, 943, &end # # 7 ALA HN 8 ALA HN 2.96 33 &rst ixpk= 0, nxpk= 0, iat= 70, 80, r1= 1.30, r2= 1.80, r3= 2.96, r4= 3.46, &end # # 29 ALA HN 30 ALA HN 2.96 33 &rst ixpk= 0, nxpk= 0, iat= 359, 369, r1= 1.30, r2= 1.80, r3= 2.96, r4= 3.46, &end # # 51 ALA HN 52 ALA HN 2.96 33 &rst ixpk= 0, nxpk= 0, iat= 648, 658, r1= 1.30, r2= 1.80, r3= 2.96, r4= 3.46, &end # # 73 ALA HN 74 ALA HN 2.96 33 &rst ixpk= 0, nxpk= 0, iat= 937, 947, r1= 1.30, r2= 1.80, r3= 2.96, r4= 3.46, &end # # 7 ALA HN 8 ALA QB 6.66 616 &rst ixpk= 0, nxpk= 0, iat= 70, -1, r1= 1.30, r2= 1.80, r3= 6.66, r4= 7.16, igr2= 84, 85, 86, &end # # 29 ALA HN 30 ALA QB 6.66 616 &rst ixpk= 0, nxpk= 0, iat= 359, -1, r1= 1.30, r2= 1.80, r3= 6.66, r4= 7.16, igr2= 373, 374, 375, &end # # 51 ALA HN 52 ALA QB 6.66 616 &rst ixpk= 0, nxpk= 0, iat= 648, -1, r1= 1.30, r2= 1.80, r3= 6.66, r4= 7.16, igr2= 662, 663, 664, &end # # 73 ALA HN 74 ALA QB 6.66 616 &rst ixpk= 0, nxpk= 0, iat= 937, -1, r1= 1.30, r2= 1.80, r3= 6.66, r4= 7.16, igr2= 951, 952, 953, &end # # 7 ALA HN 9 ILE HN 4.51 213 &rst ixpk= 0, nxpk= 0, iat= 70, 90, r1= 1.30, r2= 1.80, r3= 4.51, r4= 5.01, &end # # 29 ALA HN 31 ILE HN 4.51 213 &rst ixpk= 0, nxpk= 0, iat= 359, 379, r1= 1.30, r2= 1.80, r3= 4.51, r4= 5.01, &end # # 51 ALA HN 53 ILE HN 4.51 213 &rst ixpk= 0, nxpk= 0, iat= 648, 668, r1= 1.30, r2= 1.80, r3= 4.51, r4= 5.01, &end # # 73 ALA HN 75 ILE HN 4.51 213 &rst ixpk= 0, nxpk= 0, iat= 937, 957, r1= 1.30, r2= 1.80, r3= 4.51, r4= 5.01, &end # # 7 ALA HA 7 ALA QB 3.43 55 &rst ixpk= 0, nxpk= 0, iat= 72, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 74, 75, 76, &end # # 29 ALA HA 29 ALA QB 3.43 55 &rst ixpk= 0, nxpk= 0, iat= 361, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 363, 364, 365, &end # # 51 ALA HA 51 ALA QB 3.43 55 &rst ixpk= 0, nxpk= 0, iat= 650, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 652, 653, 654, &end # # 73 ALA HA 73 ALA QB 3.43 55 &rst ixpk= 0, nxpk= 0, iat= 939, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 941, 942, 943, &end # # 7 ALA HA 8 ALA HN 4.50 82 &rst ixpk= 0, nxpk= 0, iat= 72, 80, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 29 ALA HA 30 ALA HN 4.50 82 &rst ixpk= 0, nxpk= 0, iat= 361, 369, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 51 ALA HA 52 ALA HN 4.50 82 &rst ixpk= 0, nxpk= 0, iat= 650, 658, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 73 ALA HA 74 ALA HN 4.50 82 &rst ixpk= 0, nxpk= 0, iat= 939, 947, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 7 ALA HA 10 LYS HN 4.00 563 &rst ixpk= 0, nxpk= 0, iat= 72, 109, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 29 ALA HA 32 LYS HN 4.00 563 &rst ixpk= 0, nxpk= 0, iat= 361, 398, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 51 ALA HA 54 LYS HN 4.00 563 &rst ixpk= 0, nxpk= 0, iat= 650, 687, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 73 ALA HA 76 LYS HN 4.00 563 &rst ixpk= 0, nxpk= 0, iat= 939, 976, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 7 ALA HA 10 LYS HA 7.48 618 &rst ixpk= 0, nxpk= 0, iat= 72, 111, r1= 1.30, r2= 1.80, r3= 7.48, r4= 7.98, &end # # 29 ALA HA 32 LYS HA 7.48 618 &rst ixpk= 0, nxpk= 0, iat= 361, 400, r1= 1.30, r2= 1.80, r3= 7.48, r4= 7.98, &end # # 51 ALA HA 54 LYS HA 7.48 618 &rst ixpk= 0, nxpk= 0, iat= 650, 689, r1= 1.30, r2= 1.80, r3= 7.48, r4= 7.98, &end # # 73 ALA HA 76 LYS HA 7.48 618 &rst ixpk= 0, nxpk= 0, iat= 939, 978, r1= 1.30, r2= 1.80, r3= 7.48, r4= 7.98, &end # # 7 ALA HA 10 LYS HB2 5.43 243 &rst ixpk= 0, nxpk= 0, iat= 72, 113, r1= 1.30, r2= 1.80, r3= 5.43, r4= 5.93, &end # # 29 ALA HA 32 LYS HB2 5.43 243 &rst ixpk= 0, nxpk= 0, iat= 361, 402, r1= 1.30, r2= 1.80, r3= 5.43, r4= 5.93, &end # # 51 ALA HA 54 LYS HB2 5.43 243 &rst ixpk= 0, nxpk= 0, iat= 650, 691, r1= 1.30, r2= 1.80, r3= 5.43, r4= 5.93, &end # # 73 ALA HA 76 LYS HB2 5.43 243 &rst ixpk= 0, nxpk= 0, iat= 939, 980, r1= 1.30, r2= 1.80, r3= 5.43, r4= 5.93, &end # # 7 ALA HA 10 LYS QE 7.38 822 &rst ixpk= 0, nxpk= 0, iat= 72, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 122, 123, &end # # 29 ALA HA 32 LYS QE 7.38 822 &rst ixpk= 0, nxpk= 0, iat= 361, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 411, 412, &end # # 51 ALA HA 54 LYS QE 7.38 822 &rst ixpk= 0, nxpk= 0, iat= 650, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 700, 701, &end # # 73 ALA HA 76 LYS QE 7.38 822 &rst ixpk= 0, nxpk= 0, iat= 939, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 989, 990, &end # # 7 ALA QB 8 ALA HN 5.03 80 &rst ixpk= 0, nxpk= 0, iat= -1, 80, r1= 1.30, r2= 1.80, r3= 5.03, r4= 5.53, igr1= 74, 75, 76, &end # # 29 ALA QB 30 ALA HN 5.03 80 &rst ixpk= 0, nxpk= 0, iat= -1, 369, r1= 1.30, r2= 1.80, r3= 5.03, r4= 5.53, igr1= 363, 364, 365, &end # # 51 ALA QB 52 ALA HN 5.03 80 &rst ixpk= 0, nxpk= 0, iat= -1, 658, r1= 1.30, r2= 1.80, r3= 5.03, r4= 5.53, igr1= 652, 653, 654, &end # # 73 ALA QB 74 ALA HN 5.03 80 &rst ixpk= 0, nxpk= 0, iat= -1, 947, r1= 1.30, r2= 1.80, r3= 5.03, r4= 5.53, igr1= 941, 942, 943, &end # # 13 ALA QB 9 ILE QG2 7.56 815 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 164, 165, 166, igr2= 96, 97, 98, &end # # 35 ALA QB 31 ILE QG2 7.56 815 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 453, 454, 455, igr2= 385, 386, 387, &end # # 57 ALA QB 53 ILE QG2 7.56 815 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 742, 743, 744, igr2= 674, 675, 676, &end # # 79 ALA QB 75 ILE QG2 7.56 815 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1031,1032,1033, igr2= 963, 964, 965, &end # # 13 ALA QB 9 ILE QD1 7.56 816 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 164, 165, 166, igr2= 103, 104, 105, &end # # 35 ALA QB 31 ILE QD1 7.56 816 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 453, 454, 455, igr2= 392, 393, 394, &end # # 57 ALA QB 53 ILE QD1 7.56 816 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 742, 743, 744, igr2= 681, 682, 683, &end # # 79 ALA QB 75 ILE QD1 7.56 816 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1031,1032,1033, igr2= 970, 971, 972, &end # # 7 ALA QB 10 LYS HN 6.53 585 &rst ixpk= 0, nxpk= 0, iat= -1, 109, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 74, 75, 76, &end # # 29 ALA QB 32 LYS HN 6.53 585 &rst ixpk= 0, nxpk= 0, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 363, 364, 365, &end # # 51 ALA QB 54 LYS HN 6.53 585 &rst ixpk= 0, nxpk= 0, iat= -1, 687, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 652, 653, 654, &end # # 73 ALA QB 76 LYS HN 6.53 585 &rst ixpk= 0, nxpk= 0, iat= -1, 976, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 941, 942, 943, &end # # 8 ALA HN 8 ALA HA 3.05 77 &rst ixpk= 0, nxpk= 0, iat= 80, 82, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 30 ALA HN 30 ALA HA 3.05 77 &rst ixpk= 0, nxpk= 0, iat= 369, 371, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 52 ALA HN 52 ALA HA 3.05 77 &rst ixpk= 0, nxpk= 0, iat= 658, 660, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 74 ALA HN 74 ALA HA 3.05 77 &rst ixpk= 0, nxpk= 0, iat= 947, 949, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 8 ALA HN 8 ALA QB 3.89 81 &rst ixpk= 0, nxpk= 0, iat= 80, -1, r1= 1.30, r2= 1.80, r3= 3.89, r4= 4.39, igr2= 84, 85, 86, &end # # 30 ALA HN 30 ALA QB 3.89 81 &rst ixpk= 0, nxpk= 0, iat= 369, -1, r1= 1.30, r2= 1.80, r3= 3.89, r4= 4.39, igr2= 373, 374, 375, &end # # 52 ALA HN 52 ALA QB 3.89 81 &rst ixpk= 0, nxpk= 0, iat= 658, -1, r1= 1.30, r2= 1.80, r3= 3.89, r4= 4.39, igr2= 662, 663, 664, &end # # 74 ALA HN 74 ALA QB 3.89 81 &rst ixpk= 0, nxpk= 0, iat= 947, -1, r1= 1.30, r2= 1.80, r3= 3.89, r4= 4.39, igr2= 951, 952, 953, &end # # 8 ALA HN 9 ILE HN 3.30 31 &rst ixpk= 0, nxpk= 0, iat= 80, 90, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 30 ALA HN 31 ILE HN 3.30 31 &rst ixpk= 0, nxpk= 0, iat= 369, 379, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 52 ALA HN 53 ILE HN 3.30 31 &rst ixpk= 0, nxpk= 0, iat= 658, 668, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 74 ALA HN 75 ILE HN 3.30 31 &rst ixpk= 0, nxpk= 0, iat= 947, 957, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 8 ALA HN 9 ILE HB 7.50 193 &rst ixpk= 0, nxpk= 0, iat= 80, 94, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 30 ALA HN 31 ILE HB 7.50 193 &rst ixpk= 0, nxpk= 0, iat= 369, 383, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 52 ALA HN 53 ILE HB 7.50 193 &rst ixpk= 0, nxpk= 0, iat= 658, 672, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 74 ALA HN 75 ILE HB 7.50 193 &rst ixpk= 0, nxpk= 0, iat= 947, 961, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 8 ALA HN 9 ILE QD1 7.40 127 &rst ixpk= 0, nxpk= 0, iat= 80, -1, r1= 1.30, r2= 1.80, r3= 7.40, r4= 7.90, igr2= 103, 104, 105, &end # # 30 ALA HN 31 ILE QD1 7.40 127 &rst ixpk= 0, nxpk= 0, iat= 369, -1, r1= 1.30, r2= 1.80, r3= 7.40, r4= 7.90, igr2= 392, 393, 394, &end # # 52 ALA HN 53 ILE QD1 7.40 127 &rst ixpk= 0, nxpk= 0, iat= 658, -1, r1= 1.30, r2= 1.80, r3= 7.40, r4= 7.90, igr2= 681, 682, 683, &end # # 74 ALA HN 75 ILE QD1 7.40 127 &rst ixpk= 0, nxpk= 0, iat= 947, -1, r1= 1.30, r2= 1.80, r3= 7.40, r4= 7.90, igr2= 970, 971, 972, &end # # 8 ALA HN 10 LYS HN 7.00 574 &rst ixpk= 0, nxpk= 0, iat= 80, 109, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 30 ALA HN 32 LYS HN 7.00 574 &rst ixpk= 0, nxpk= 0, iat= 369, 398, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 52 ALA HN 54 LYS HN 7.00 574 &rst ixpk= 0, nxpk= 0, iat= 658, 687, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 74 ALA HN 76 LYS HN 7.00 574 &rst ixpk= 0, nxpk= 0, iat= 947, 976, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 8 ALA HA 8 ALA QB 3.61 92 &rst ixpk= 0, nxpk= 0, iat= 82, -1, r1= 1.30, r2= 1.80, r3= 3.61, r4= 4.11, igr2= 84, 85, 86, &end # # 30 ALA HA 30 ALA QB 3.61 92 &rst ixpk= 0, nxpk= 0, iat= 371, -1, r1= 1.30, r2= 1.80, r3= 3.61, r4= 4.11, igr2= 373, 374, 375, &end # # 52 ALA HA 52 ALA QB 3.61 92 &rst ixpk= 0, nxpk= 0, iat= 660, -1, r1= 1.30, r2= 1.80, r3= 3.61, r4= 4.11, igr2= 662, 663, 664, &end # # 74 ALA HA 74 ALA QB 3.61 92 &rst ixpk= 0, nxpk= 0, iat= 949, -1, r1= 1.30, r2= 1.80, r3= 3.61, r4= 4.11, igr2= 951, 952, 953, &end # # 8 ALA HA 9 ILE HN 5.50 650 &rst ixpk= 0, nxpk= 0, iat= 82, 90, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 30 ALA HA 31 ILE HN 5.00 650 &rst ixpk= 0, nxpk= 0, iat= 371, 379, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 52 ALA HA 53 ILE HN 5.00 650 &rst ixpk= 0, nxpk= 0, iat= 660, 668, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 74 ALA HA 75 ILE HN 5.00 650 &rst ixpk= 0, nxpk= 0, iat= 949, 957, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 8 ALA HA 9 ILE HA 7.00 198 &rst ixpk= 0, nxpk= 0, iat= 82, 92, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 30 ALA HA 31 ILE HA 7.00 198 &rst ixpk= 0, nxpk= 0, iat= 371, 381, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 52 ALA HA 53 ILE HA 7.00 198 &rst ixpk= 0, nxpk= 0, iat= 660, 670, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 74 ALA HA 75 ILE HA 7.00 198 &rst ixpk= 0, nxpk= 0, iat= 949, 959, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 16 ILE HA 75 ILE QG2 7.46 182 &rst ixpk= 0, nxpk= 0, iat= 201, -1, r1= 1.30, r2= 1.80, r3= 7.46, r4= 7.96, igr2= 963, 964, 965, &end # # 38 ILE HA 53 ILE QG2 7.46 182 &rst ixpk= 0, nxpk= 0, iat= 490, -1, r1= 1.30, r2= 1.80, r3= 7.46, r4= 7.96, igr2= 674, 675, 676, &end # # 60 ILE HA 31 ILE QG2 7.46 182 &rst ixpk= 0, nxpk= 0, iat= 779, -1, r1= 1.30, r2= 1.80, r3= 7.46, r4= 7.96, igr2= 385, 386, 387, &end # # 82 ILE HA 9 ILE QG2 7.46 182 &rst ixpk= 0, nxpk= 0, iat=1068, -1, r1= 1.30, r2= 1.80, r3= 7.46, r4= 7.96, igr2= 96, 97, 98, &end # # 16 ILE HA 31 ILE QD1 7.43 183 &rst ixpk= 0, nxpk= 0, iat= 201, -1, r1= 1.30, r2= 1.80, r3= 7.43, r4= 7.93, igr2= 392, 393, 394, &end # # 38 ILE HA 9 ILE QD1 7.43 183 &rst ixpk= 0, nxpk= 0, iat= 490, -1, r1= 1.30, r2= 1.80, r3= 7.43, r4= 7.93, igr2= 103, 104, 105, &end # # 60 ILE HA 75 ILE QD1 7.43 183 &rst ixpk= 0, nxpk= 0, iat= 779, -1, r1= 1.30, r2= 1.80, r3= 7.43, r4= 7.93, igr2= 970, 971, 972, &end # # 82 ILE HA 53 ILE QD1 7.43 183 &rst ixpk= 0, nxpk= 0, iat=1068, -1, r1= 1.30, r2= 1.80, r3= 7.43, r4= 7.93, igr2= 681, 682, 683, &end # # 8 ALA HA 34 ILE QG2 6.40 779 &rst ixpk= 0, nxpk= 0, iat= 82, -1, r1= 1.30, r2= 1.80, r3= 6.40, r4= 6.90, igr2= 436, 437, 438, &end # # 30 ALA HA 12 ILE QG2 6.40 779 &rst ixpk= 0, nxpk= 0, iat= 371, -1, r1= 1.30, r2= 1.80, r3= 6.40, r4= 6.90, igr2= 147, 148, 149, &end # # 52 ALA HA 78 ILE QG2 6.40 779 &rst ixpk= 0, nxpk= 0, iat= 660, -1, r1= 1.30, r2= 1.80, r3= 6.40, r4= 6.90, igr2=1014,1015,1016, &end # # 74 ALA HA 56 ILE QG2 6.40 779 &rst ixpk= 0, nxpk= 0, iat= 949, -1, r1= 1.30, r2= 1.80, r3= 6.40, r4= 6.90, igr2= 725, 726, 727, &end # # 8 ALA HA 34 ILE QD1 7.54 777 &rst ixpk= 0, nxpk= 0, iat= 82, -1, r1= 1.30, r2= 1.80, r3= 7.54, r4= 8.04, igr2= 443, 444, 445, &end # # 30 ALA HA 12 ILE QD1 7.54 777 &rst ixpk= 0, nxpk= 0, iat= 371, -1, r1= 1.30, r2= 1.80, r3= 7.54, r4= 8.04, igr2= 154, 155, 156, &end # # 52 ALA HA 78 ILE QD1 7.54 777 &rst ixpk= 0, nxpk= 0, iat= 660, -1, r1= 1.30, r2= 1.80, r3= 7.54, r4= 8.04, igr2=1021,1022,1023, &end # # 74 ALA HA 56 ILE QD1 7.54 777 &rst ixpk= 0, nxpk= 0, iat= 949, -1, r1= 1.30, r2= 1.80, r3= 7.54, r4= 8.04, igr2= 732, 733, 734, &end # # 8 ALA HA 12 ILE QD1 6.54 777 &rst ixpk= 0, nxpk= 0, iat= 82, -1, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr2= 154, 155, 156, &end # # 30 ALA HA 34 ILE QD1 6.54 777 &rst ixpk= 0, nxpk= 0, iat= 371, -1, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr2= 443, 444, 445, &end # # 52 ALA HA 56 ILE QD1 6.54 777 &rst ixpk= 0, nxpk= 0, iat= 660, -1, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr2= 732, 733, 734, &end # # 74 ALA HA 78 ILE QD1 6.54 777 &rst ixpk= 0, nxpk= 0, iat= 949, -1, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr2=1021,1022,1023, &end # # 8 ALA HA 37 ILE HB 7.00 548 &rst ixpk= 0, nxpk= 0, iat= 82, 473, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 30 ALA HA 15 ILE HB 7.00 548 &rst ixpk= 0, nxpk= 0, iat= 371, 184, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 52 ALA HA 81 ILE HB 7.00 548 &rst ixpk= 0, nxpk= 0, iat= 660,1051, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 74 ALA HA 59 ILE HB 7.00 548 &rst ixpk= 0, nxpk= 0, iat= 949, 762, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 16 ILE HA 19 GLY HN 3.64 702 &rst ixpk= 0, nxpk= 0, iat= 201, 250, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, &end # # 38 ILE HA 41 GLY HN 3.64 702 &rst ixpk= 0, nxpk= 0, iat= 490, 539, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, &end # # 60 ILE HA 63 GLY HN 3.64 702 &rst ixpk= 0, nxpk= 0, iat= 779, 828, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, &end # # 82 ILE HA 85 GLY HN 3.64 702 &rst ixpk= 0, nxpk= 0, iat=1068,1117, r1= 1.30, r2= 1.80, r3= 3.64, r4= 4.14, &end # # 8 ALA QB 9 ILE HN 5.13 225 &rst ixpk= 0, nxpk= 0, iat= -1, 90, r1= 1.30, r2= 1.80, r3= 5.13, r4= 5.63, igr1= 84, 85, 86, &end # # 30 ALA QB 31 ILE HN 5.13 225 &rst ixpk= 0, nxpk= 0, iat= -1, 379, r1= 1.30, r2= 1.80, r3= 5.13, r4= 5.63, igr1= 373, 374, 375, &end # # 52 ALA QB 53 ILE HN 5.13 225 &rst ixpk= 0, nxpk= 0, iat= -1, 668, r1= 1.30, r2= 1.80, r3= 5.13, r4= 5.63, igr1= 662, 663, 664, &end # # 74 ALA QB 75 ILE HN 5.13 225 &rst ixpk= 0, nxpk= 0, iat= -1, 957, r1= 1.30, r2= 1.80, r3= 5.13, r4= 5.63, igr1= 951, 952, 953, &end # # 8 ALA QB 9 ILE HA 6.43 204 &rst ixpk= 0, nxpk= 0, iat= -1, 92, r1= 1.30, r2= 1.80, r3= 6.43, r4= 6.93, igr1= 84, 85, 86, &end # # 30 ALA QB 31 ILE HA 6.43 204 &rst ixpk= 0, nxpk= 0, iat= -1, 381, r1= 1.30, r2= 1.80, r3= 6.43, r4= 6.93, igr1= 373, 374, 375, &end # # 52 ALA QB 53 ILE HA 6.43 204 &rst ixpk= 0, nxpk= 0, iat= -1, 670, r1= 1.30, r2= 1.80, r3= 6.43, r4= 6.93, igr1= 662, 663, 664, &end # # 74 ALA QB 75 ILE HA 6.43 204 &rst ixpk= 0, nxpk= 0, iat= -1, 959, r1= 1.30, r2= 1.80, r3= 6.43, r4= 6.93, igr1= 951, 952, 953, &end # # 8 ALA QB 9 ILE QG2 7.53 139 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 84, 85, 86, igr2= 96, 97, 98, &end # # 30 ALA QB 31 ILE QG2 7.53 139 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 373, 374, 375, igr2= 385, 386, 387, &end # # 52 ALA QB 53 ILE QG2 7.53 139 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 662, 663, 664, igr2= 674, 675, 676, &end # # 74 ALA QB 75 ILE QG2 7.53 139 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 951, 952, 953, igr2= 963, 964, 965, &end # # 8 ALA QB 53 ILE QG2 8.53 139 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.53, r4= 9.03, igr1= 84, 85, 86, igr2= 674, 675, 676, &end # # 30 ALA QB 75 ILE QG2 8.53 139 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.53, r4= 9.03, igr1= 373, 374, 375, igr2= 963, 964, 965, &end # # 52 ALA QB 9 ILE QG2 8.53 139 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.53, r4= 9.03, igr1= 662, 663, 664, igr2= 96, 97, 98, &end # # 74 ALA QB 31 ILE QG2 8.53 139 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.53, r4= 9.03, igr1= 951, 952, 953, igr2= 385, 386, 387, &end # # 8 ALA QB 9 ILE HG13 6.48 141 &rst ixpk= 0, nxpk= 0, iat= -1, 101, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1= 84, 85, 86, &end # # 30 ALA QB 31 ILE HG13 6.48 141 &rst ixpk= 0, nxpk= 0, iat= -1, 390, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1= 373, 374, 375, &end # # 52 ALA QB 53 ILE HG13 6.48 141 &rst ixpk= 0, nxpk= 0, iat= -1, 679, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1= 662, 663, 664, &end # # 74 ALA QB 75 ILE HG13 6.48 141 &rst ixpk= 0, nxpk= 0, iat= -1, 968, r1= 1.30, r2= 1.80, r3= 6.48, r4= 6.98, igr1= 951, 952, 953, &end # # 8 ALA QB 9 ILE QD1 5.00 140 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 84, 85, 86, igr2= 103, 104, 105, &end # # 30 ALA QB 31 ILE QD1 5.00 140 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 373, 374, 375, igr2= 392, 393, 394, &end # # 52 ALA QB 53 ILE QD1 5.00 140 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 662, 663, 664, igr2= 681, 682, 683, &end # # 74 ALA QB 75 ILE QD1 5.00 140 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr1= 951, 952, 953, igr2= 970, 971, 972, &end # # 8 ALA QB 10 LYS HN 6.68 587 &rst ixpk= 0, nxpk= 0, iat= -1, 109, r1= 1.30, r2= 1.80, r3= 6.68, r4= 7.18, igr1= 84, 85, 86, &end # # 30 ALA QB 32 LYS HN 6.68 587 &rst ixpk= 0, nxpk= 0, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 6.68, r4= 7.18, igr1= 373, 374, 375, &end # # 52 ALA QB 54 LYS HN 6.68 587 &rst ixpk= 0, nxpk= 0, iat= -1, 687, r1= 1.30, r2= 1.80, r3= 6.68, r4= 7.18, igr1= 662, 663, 664, &end # # 74 ALA QB 76 LYS HN 6.68 587 &rst ixpk= 0, nxpk= 0, iat= -1, 976, r1= 1.30, r2= 1.80, r3= 6.68, r4= 7.18, igr1= 951, 952, 953, &end # # 8 ALA QB 34 ILE QG2 7.56 406 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 84, 85, 86, igr2= 436, 437, 438, &end # # 30 ALA QB 12 ILE QG2 7.56 406 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 373, 374, 375, igr2= 147, 148, 149, &end # # 52 ALA QB 78 ILE QG2 7.56 406 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 662, 663, 664, igr2=1014,1015,1016, &end # # 74 ALA QB 56 ILE QG2 7.56 406 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 951, 952, 953, igr2= 725, 726, 727, &end # # 8 ALA QB 34 ILE QD1 6.56 405 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.56, r4= 7.06, igr1= 84, 85, 86, igr2= 443, 444, 445, &end # # 30 ALA QB 12 ILE QD1 6.56 405 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.56, r4= 7.06, igr1= 373, 374, 375, igr2= 154, 155, 156, &end # # 52 ALA QB 78 ILE QD1 6.56 405 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.56, r4= 7.06, igr1= 662, 663, 664, igr2=1021,1022,1023, &end # # 74 ALA QB 56 ILE QD1 6.56 405 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.56, r4= 7.06, igr1= 951, 952, 953, igr2= 732, 733, 734, &end # # 8 ALA QB 37 ILE QG2 6.01 666 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.01, r4= 6.51, igr1= 84, 85, 86, igr2= 475, 476, 477, &end # # 30 ALA QB 15 ILE QG2 6.01 666 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.01, r4= 6.51, igr1= 373, 374, 375, igr2= 186, 187, 188, &end # # 52 ALA QB 81 ILE QG2 6.01 666 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.01, r4= 6.51, igr1= 662, 663, 664, igr2=1053,1054,1055, &end # # 74 ALA QB 59 ILE QG2 6.01 666 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.01, r4= 6.51, igr1= 951, 952, 953, igr2= 764, 765, 766, &end # # 8 ALA QB 38 ILE HN 6.94 804 &rst ixpk= 0, nxpk= 0, iat= -1, 488, r1= 1.30, r2= 1.80, r3= 6.94, r4= 7.44, igr1= 84, 85, 86, &end # # 30 ALA QB 16 ILE HN 6.94 804 &rst ixpk= 0, nxpk= 0, iat= -1, 199, r1= 1.30, r2= 1.80, r3= 6.94, r4= 7.44, igr1= 373, 374, 375, &end # # 52 ALA QB 82 ILE HN 6.94 804 &rst ixpk= 0, nxpk= 0, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 6.94, r4= 7.44, igr1= 662, 663, 664, &end # # 74 ALA QB 60 ILE HN 6.94 804 &rst ixpk= 0, nxpk= 0, iat= -1, 777, r1= 1.30, r2= 1.80, r3= 6.94, r4= 7.44, igr1= 951, 952, 953, &end # # 8 ALA QB 38 ILE QD1 7.56 668 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 84, 85, 86, igr2= 501, 502, 503, &end # # 30 ALA QB 16 ILE QD1 7.56 668 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 373, 374, 375, igr2= 212, 213, 214, &end # # 52 ALA QB 82 ILE QD1 7.56 668 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 662, 663, 664, igr2=1079,1080,1081, &end # # 74 ALA QB 60 ILE QD1 7.56 668 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 951, 952, 953, igr2= 790, 791, 792, &end # # 9 ILE HN 9 ILE HA 3.24 116 &rst ixpk= 0, nxpk= 0, iat= 90, 92, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, &end # # 31 ILE HN 31 ILE HA 3.24 116 &rst ixpk= 0, nxpk= 0, iat= 379, 381, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, &end # # 53 ILE HN 53 ILE HA 3.24 116 &rst ixpk= 0, nxpk= 0, iat= 668, 670, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, &end # # 75 ILE HN 75 ILE HA 3.24 116 &rst ixpk= 0, nxpk= 0, iat= 957, 959, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, &end # # 9 ILE HN 9 ILE HB 3.50 192 &rst ixpk= 0, nxpk= 0, iat= 90, 94, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 ILE HN 31 ILE HB 3.50 192 &rst ixpk= 0, nxpk= 0, iat= 379, 383, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 53 ILE HN 53 ILE HB 3.50 192 &rst ixpk= 0, nxpk= 0, iat= 668, 672, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 75 ILE HN 75 ILE HB 3.50 192 &rst ixpk= 0, nxpk= 0, iat= 957, 961, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 9 ILE HN 9 ILE QG2 5.04 175 &rst ixpk= 0, nxpk= 0, iat= 90, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr2= 96, 97, 98, &end # # 31 ILE HN 31 ILE QG2 5.04 175 &rst ixpk= 0, nxpk= 0, iat= 379, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr2= 385, 386, 387, &end # # 53 ILE HN 53 ILE QG2 5.04 175 &rst ixpk= 0, nxpk= 0, iat= 668, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr2= 674, 675, 676, &end # # 75 ILE HN 75 ILE QG2 5.04 175 &rst ixpk= 0, nxpk= 0, iat= 957, -1, r1= 1.30, r2= 1.80, r3= 5.04, r4= 5.54, igr2= 963, 964, 965, &end # # 9 ILE HN 9 ILE HG12 4.20 177 &rst ixpk= 0, nxpk= 0, iat= 90, 100, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 31 ILE HN 31 ILE HG12 4.20 177 &rst ixpk= 0, nxpk= 0, iat= 379, 389, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 53 ILE HN 53 ILE HG12 4.20 177 &rst ixpk= 0, nxpk= 0, iat= 668, 678, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 75 ILE HN 75 ILE HG12 4.20 177 &rst ixpk= 0, nxpk= 0, iat= 957, 967, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 9 ILE HN 9 ILE HG13 4.20 207 &rst ixpk= 0, nxpk= 0, iat= 90, 101, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 31 ILE HN 31 ILE HG13 4.20 207 &rst ixpk= 0, nxpk= 0, iat= 379, 390, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 53 ILE HN 53 ILE HG13 4.20 207 &rst ixpk= 0, nxpk= 0, iat= 668, 679, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 75 ILE HN 75 ILE HG13 4.20 207 &rst ixpk= 0, nxpk= 0, iat= 957, 968, r1= 1.30, r2= 1.80, r3= 4.20, r4= 4.70, &end # # 9 ILE HN 9 ILE QD1 5.00 121 &rst ixpk= 0, nxpk= 0, iat= 90, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr2= 103, 104, 105, &end # # 31 ILE HN 31 ILE QD1 5.00 121 &rst ixpk= 0, nxpk= 0, iat= 379, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr2= 392, 393, 394, &end # # 53 ILE HN 53 ILE QD1 5.00 121 &rst ixpk= 0, nxpk= 0, iat= 668, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr2= 681, 682, 683, &end # # 75 ILE HN 75 ILE QD1 5.00 121 &rst ixpk= 0, nxpk= 0, iat= 957, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr2= 970, 971, 972, &end # # 9 ILE HN 10 LYS HN 3.14 28 &rst ixpk= 0, nxpk= 0, iat= 90, 109, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, &end # # 31 ILE HN 32 LYS HN 3.14 28 &rst ixpk= 0, nxpk= 0, iat= 379, 398, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, &end # # 53 ILE HN 54 LYS HN 3.14 28 &rst ixpk= 0, nxpk= 0, iat= 668, 687, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, &end # # 75 ILE HN 76 LYS HN 3.14 28 &rst ixpk= 0, nxpk= 0, iat= 957, 976, r1= 1.30, r2= 1.80, r3= 3.14, r4= 3.64, &end # # 9 ILE HN 10 LYS HA 7.53 622 &rst ixpk= 0, nxpk= 0, iat= 90, 111, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, &end # # 31 ILE HN 32 LYS HA 7.53 622 &rst ixpk= 0, nxpk= 0, iat= 379, 400, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, &end # # 53 ILE HN 54 LYS HA 7.53 622 &rst ixpk= 0, nxpk= 0, iat= 668, 689, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, &end # # 75 ILE HN 76 LYS HA 7.53 622 &rst ixpk= 0, nxpk= 0, iat= 957, 978, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, &end # # 9 ILE HN 11 ALA HA 7.61 643 &rst ixpk= 0, nxpk= 0, iat= 90, 133, r1= 1.30, r2= 1.80, r3= 7.61, r4= 8.11, &end # # 31 ILE HN 33 ALA HA 7.61 643 &rst ixpk= 0, nxpk= 0, iat= 379, 422, r1= 1.30, r2= 1.80, r3= 7.61, r4= 8.11, &end # # 53 ILE HN 55 ALA HA 7.61 643 &rst ixpk= 0, nxpk= 0, iat= 668, 711, r1= 1.30, r2= 1.80, r3= 7.61, r4= 8.11, &end # # 75 ILE HN 77 ALA HA 7.61 643 &rst ixpk= 0, nxpk= 0, iat= 957,1000, r1= 1.30, r2= 1.80, r3= 7.61, r4= 8.11, &end # # 18 ALA HN 14 ALA HA 5.81 643 &rst ixpk= 0, nxpk= 0, iat= 240, 172, r1= 1.30, r2= 1.80, r3= 5.81, r4= 6.31, &end # # 40 ALA HN 36 ALA HA 5.81 643 &rst ixpk= 0, nxpk= 0, iat= 529, 461, r1= 1.30, r2= 1.80, r3= 5.81, r4= 6.31, &end # # 62 ALA HN 58 ALA HA 5.81 643 &rst ixpk= 0, nxpk= 0, iat= 818, 750, r1= 1.30, r2= 1.80, r3= 5.81, r4= 6.31, &end # # 84 ALA HN 80 ALA HA 5.81 643 &rst ixpk= 0, nxpk= 0, iat=1107,1039, r1= 1.30, r2= 1.80, r3= 5.81, r4= 6.31, &end # # 9 ILE HN 12 ILE QG2 7.47 434 &rst ixpk= 0, nxpk= 0, iat= 90, -1, r1= 1.30, r2= 1.80, r3= 7.47, r4= 7.97, igr2= 147, 148, 149, &end # # 31 ILE HN 34 ILE QG2 7.47 434 &rst ixpk= 0, nxpk= 0, iat= 379, -1, r1= 1.30, r2= 1.80, r3= 7.47, r4= 7.97, igr2= 436, 437, 438, &end # # 53 ILE HN 56 ILE QG2 7.47 434 &rst ixpk= 0, nxpk= 0, iat= 668, -1, r1= 1.30, r2= 1.80, r3= 7.47, r4= 7.97, igr2= 725, 726, 727, &end # # 75 ILE HN 78 ILE QG2 7.47 434 &rst ixpk= 0, nxpk= 0, iat= 957, -1, r1= 1.30, r2= 1.80, r3= 7.47, r4= 7.97, igr2=1014,1015,1016, &end # # 9 ILE HN 12 ILE QD1 6.53 435 &rst ixpk= 0, nxpk= 0, iat= 90, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2= 154, 155, 156, &end # # 31 ILE HN 34 ILE QD1 6.53 435 &rst ixpk= 0, nxpk= 0, iat= 379, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2= 443, 444, 445, &end # # 53 ILE HN 56 ILE QD1 6.53 435 &rst ixpk= 0, nxpk= 0, iat= 668, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2= 732, 733, 734, &end # # 75 ILE HN 78 ILE QD1 6.53 435 &rst ixpk= 0, nxpk= 0, iat= 957, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2=1021,1022,1023, &end # # 9 ILE HN 38 ILE QD1 7.00 436 &rst ixpk= 0, nxpk= 0, iat= 90, -1, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr2= 501, 502, 503, &end # # 31 ILE HN 16 ILE QD1 7.00 436 &rst ixpk= 0, nxpk= 0, iat= 379, -1, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr2= 212, 213, 214, &end # # 53 ILE HN 82 ILE QD1 7.00 436 &rst ixpk= 0, nxpk= 0, iat= 668, -1, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr2=1079,1080,1081, &end # # 75 ILE HN 60 ILE QD1 7.00 436 &rst ixpk= 0, nxpk= 0, iat= 957, -1, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr2= 790, 791, 792, &end # # 9 ILE HA 9 ILE HB 3.90 199 &rst ixpk= 0, nxpk= 0, iat= 92, 94, r1= 1.30, r2= 1.80, r3= 3.90, r4= 4.40, &end # # 31 ILE HA 31 ILE HB 3.90 199 &rst ixpk= 0, nxpk= 0, iat= 381, 383, r1= 1.30, r2= 1.80, r3= 3.90, r4= 4.40, &end # # 53 ILE HA 53 ILE HB 3.90 199 &rst ixpk= 0, nxpk= 0, iat= 670, 672, r1= 1.30, r2= 1.80, r3= 3.90, r4= 4.40, &end # # 75 ILE HA 75 ILE HB 3.90 199 &rst ixpk= 0, nxpk= 0, iat= 959, 961, r1= 1.30, r2= 1.80, r3= 3.90, r4= 4.40, &end # # 9 ILE HA 9 ILE QG2 4.48 133 &rst ixpk= 0, nxpk= 0, iat= 92, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr2= 96, 97, 98, &end # # 31 ILE HA 31 ILE QG2 4.48 133 &rst ixpk= 0, nxpk= 0, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr2= 385, 386, 387, &end # # 53 ILE HA 53 ILE QG2 4.48 133 &rst ixpk= 0, nxpk= 0, iat= 670, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr2= 674, 675, 676, &end # # 75 ILE HA 75 ILE QG2 4.48 133 &rst ixpk= 0, nxpk= 0, iat= 959, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr2= 963, 964, 965, &end # # 9 ILE HA 9 ILE HG13 4.22 149 &rst ixpk= 0, nxpk= 0, iat= 92, 101, r1= 1.30, r2= 1.80, r3= 4.22, r4= 4.72, &end # # 31 ILE HA 31 ILE HG13 4.22 149 &rst ixpk= 0, nxpk= 0, iat= 381, 390, r1= 1.30, r2= 1.80, r3= 4.22, r4= 4.72, &end # # 53 ILE HA 53 ILE HG13 4.22 149 &rst ixpk= 0, nxpk= 0, iat= 670, 679, r1= 1.30, r2= 1.80, r3= 4.22, r4= 4.72, &end # # 75 ILE HA 75 ILE HG13 4.22 149 &rst ixpk= 0, nxpk= 0, iat= 959, 968, r1= 1.30, r2= 1.80, r3= 4.22, r4= 4.72, &end # # 9 ILE HA 9 ILE QD1 3.83 134 &rst ixpk= 0, nxpk= 0, iat= 92, -1, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, igr2= 103, 104, 105, &end # # 31 ILE HA 31 ILE QD1 3.83 134 &rst ixpk= 0, nxpk= 0, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, igr2= 392, 393, 394, &end # # 53 ILE HA 53 ILE QD1 3.83 134 &rst ixpk= 0, nxpk= 0, iat= 670, -1, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, igr2= 681, 682, 683, &end # # 75 ILE HA 75 ILE QD1 3.83 134 &rst ixpk= 0, nxpk= 0, iat= 959, -1, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, igr2= 970, 971, 972, &end # # 9 ILE HA 10 LYS HN 4.98 117 &rst ixpk= 0, nxpk= 0, iat= 92, 109, r1= 1.30, r2= 1.80, r3= 4.98, r4= 5.48, &end # # 31 ILE HA 32 LYS HN 4.98 117 &rst ixpk= 0, nxpk= 0, iat= 381, 398, r1= 1.30, r2= 1.80, r3= 4.98, r4= 5.48, &end # # 53 ILE HA 54 LYS HN 4.98 117 &rst ixpk= 0, nxpk= 0, iat= 670, 687, r1= 1.30, r2= 1.80, r3= 4.98, r4= 5.48, &end # # 75 ILE HA 76 LYS HN 4.98 117 &rst ixpk= 0, nxpk= 0, iat= 959, 976, r1= 1.30, r2= 1.80, r3= 4.98, r4= 5.48, &end # # 9 ILE HA 11 ALA HN 7.50 118 &rst ixpk= 0, nxpk= 0, iat= 92, 131, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 31 ILE HA 33 ALA HN 7.50 118 &rst ixpk= 0, nxpk= 0, iat= 381, 420, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 53 ILE HA 55 ALA HN 7.50 118 &rst ixpk= 0, nxpk= 0, iat= 670, 709, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 75 ILE HA 77 ALA HN 7.50 118 &rst ixpk= 0, nxpk= 0, iat= 959, 998, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 9 ILE HA 12 ILE HN 4.61 209 &rst ixpk= 0, nxpk= 0, iat= 92, 141, r1= 1.30, r2= 1.80, r3= 4.61, r4= 5.11, &end # # 31 ILE HA 34 ILE HN 4.61 209 &rst ixpk= 0, nxpk= 0, iat= 381, 430, r1= 1.30, r2= 1.80, r3= 4.61, r4= 5.11, &end # # 53 ILE HA 56 ILE HN 4.61 209 &rst ixpk= 0, nxpk= 0, iat= 670, 719, r1= 1.30, r2= 1.80, r3= 4.61, r4= 5.11, &end # # 75 ILE HA 78 ILE HN 4.61 209 &rst ixpk= 0, nxpk= 0, iat= 959,1008, r1= 1.30, r2= 1.80, r3= 4.61, r4= 5.11, &end # # 9 ILE HA 12 ILE HB 4.49 429 &rst ixpk= 0, nxpk= 0, iat= 92, 145, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, &end # # 31 ILE HA 34 ILE HB 4.49 429 &rst ixpk= 0, nxpk= 0, iat= 381, 434, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, &end # # 53 ILE HA 56 ILE HB 4.49 429 &rst ixpk= 0, nxpk= 0, iat= 670, 723, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, &end # # 75 ILE HA 78 ILE HB 4.49 429 &rst ixpk= 0, nxpk= 0, iat= 959,1012, r1= 1.30, r2= 1.80, r3= 4.49, r4= 4.99, &end # # 9 ILE HA 34 ILE HB 7.49 429 &rst ixpk= 0, nxpk= 0, iat= 92, 434, r1= 1.30, r2= 1.80, r3= 7.49, r4= 7.99, &end # # 31 ILE HA 12 ILE HB 7.49 429 &rst ixpk= 0, nxpk= 0, iat= 381, 145, r1= 1.30, r2= 1.80, r3= 7.49, r4= 7.99, &end # # 53 ILE HA 78 ILE HB 7.49 429 &rst ixpk= 0, nxpk= 0, iat= 670,1012, r1= 1.30, r2= 1.80, r3= 7.49, r4= 7.99, &end # # 75 ILE HA 56 ILE HB 7.49 429 &rst ixpk= 0, nxpk= 0, iat= 959, 723, r1= 1.30, r2= 1.80, r3= 7.49, r4= 7.99, &end # # 9 ILE HA 12 ILE QG2 5.50 389 &rst ixpk= 0, nxpk= 0, iat= 92, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr2= 147, 148, 149, &end # # 31 ILE HA 34 ILE QG2 5.50 389 &rst ixpk= 0, nxpk= 0, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr2= 436, 437, 438, &end # # 53 ILE HA 56 ILE QG2 5.50 389 &rst ixpk= 0, nxpk= 0, iat= 670, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr2= 725, 726, 727, &end # # 75 ILE HA 78 ILE QG2 5.50 389 &rst ixpk= 0, nxpk= 0, iat= 959, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr2=1014,1015,1016, &end # # 9 ILE HA 12 ILE HG12 5.85 390 &rst ixpk= 0, nxpk= 0, iat= 92, 151, r1= 1.30, r2= 1.80, r3= 5.85, r4= 6.35, &end # # 31 ILE HA 34 ILE HG12 5.85 390 &rst ixpk= 0, nxpk= 0, iat= 381, 440, r1= 1.30, r2= 1.80, r3= 5.85, r4= 6.35, &end # # 53 ILE HA 56 ILE HG12 5.85 390 &rst ixpk= 0, nxpk= 0, iat= 670, 729, r1= 1.30, r2= 1.80, r3= 5.85, r4= 6.35, &end # # 75 ILE HA 78 ILE HG12 5.85 390 &rst ixpk= 0, nxpk= 0, iat= 959,1018, r1= 1.30, r2= 1.80, r3= 5.85, r4= 6.35, &end # # 9 ILE HA 12 ILE HG13 5.79 449 &rst ixpk= 0, nxpk= 0, iat= 92, 152, r1= 1.30, r2= 1.80, r3= 5.79, r4= 6.29, &end # # 31 ILE HA 34 ILE HG13 5.79 449 &rst ixpk= 0, nxpk= 0, iat= 381, 441, r1= 1.30, r2= 1.80, r3= 5.79, r4= 6.29, &end # # 53 ILE HA 56 ILE HG13 5.79 449 &rst ixpk= 0, nxpk= 0, iat= 670, 730, r1= 1.30, r2= 1.80, r3= 5.79, r4= 6.29, &end # # 75 ILE HA 78 ILE HG13 5.79 449 &rst ixpk= 0, nxpk= 0, iat= 959,1019, r1= 1.30, r2= 1.80, r3= 5.79, r4= 6.29, &end # # 9 ILE HA 12 ILE QD1 4.99 388 &rst ixpk= 0, nxpk= 0, iat= 92, -1, r1= 1.30, r2= 1.80, r3= 4.99, r4= 5.49, igr2= 154, 155, 156, &end # # 31 ILE HA 34 ILE QD1 4.99 388 &rst ixpk= 0, nxpk= 0, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 4.99, r4= 5.49, igr2= 443, 444, 445, &end # # 53 ILE HA 56 ILE QD1 4.99 388 &rst ixpk= 0, nxpk= 0, iat= 670, -1, r1= 1.30, r2= 1.80, r3= 4.99, r4= 5.49, igr2= 732, 733, 734, &end # # 75 ILE HA 78 ILE QD1 4.99 388 &rst ixpk= 0, nxpk= 0, iat= 959, -1, r1= 1.30, r2= 1.80, r3= 4.99, r4= 5.49, igr2=1021,1022,1023, &end # # 9 ILE HA 13 ALA HN 6.80 196 &rst ixpk= 0, nxpk= 0, iat= 92, 160, r1= 1.30, r2= 1.80, r3= 6.80, r4= 7.30, &end # # 31 ILE HA 35 ALA HN 6.80 196 &rst ixpk= 0, nxpk= 0, iat= 381, 449, r1= 1.30, r2= 1.80, r3= 6.80, r4= 7.30, &end # # 53 ILE HA 57 ALA HN 6.80 196 &rst ixpk= 0, nxpk= 0, iat= 670, 738, r1= 1.30, r2= 1.80, r3= 6.80, r4= 7.30, &end # # 75 ILE HA 79 ALA HN 6.80 196 &rst ixpk= 0, nxpk= 0, iat= 959,1027, r1= 1.30, r2= 1.80, r3= 6.80, r4= 7.30, &end # # 9 ILE HA 82 ILE QG2 8.04 451 &rst ixpk= 0, nxpk= 0, iat= 92, -1, r1= 1.30, r2= 1.80, r3= 8.04, r4= 8.54, igr2=1072,1073,1074, &end # # 31 ILE HA 60 ILE QG2 8.04 451 &rst ixpk= 0, nxpk= 0, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 8.04, r4= 8.54, igr2= 783, 784, 785, &end # # 53 ILE HA 38 ILE QG2 8.04 451 &rst ixpk= 0, nxpk= 0, iat= 670, -1, r1= 1.30, r2= 1.80, r3= 8.04, r4= 8.54, igr2= 494, 495, 496, &end # # 75 ILE HA 16 ILE QG2 8.04 451 &rst ixpk= 0, nxpk= 0, iat= 959, -1, r1= 1.30, r2= 1.80, r3= 8.04, r4= 8.54, igr2= 205, 206, 207, &end # # 9 ILE HA 82 ILE QD1 7.28 423 &rst ixpk= 0, nxpk= 0, iat= 92, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr2=1079,1080,1081, &end # # 31 ILE HA 60 ILE QD1 7.28 423 &rst ixpk= 0, nxpk= 0, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr2= 790, 791, 792, &end # # 53 ILE HA 38 ILE QD1 7.28 423 &rst ixpk= 0, nxpk= 0, iat= 670, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr2= 501, 502, 503, &end # # 75 ILE HA 16 ILE QD1 7.28 423 &rst ixpk= 0, nxpk= 0, iat= 959, -1, r1= 1.30, r2= 1.80, r3= 7.28, r4= 7.78, igr2= 212, 213, 214, &end # # 9 ILE HA 38 ILE QD1 7.08 423 &rst ixpk= 0, nxpk= 0, iat= 92, -1, r1= 1.30, r2= 1.80, r3= 7.08, r4= 7.58, igr2= 501, 502, 503, &end # # 31 ILE HA 16 ILE QD1 7.08 423 &rst ixpk= 0, nxpk= 0, iat= 381, -1, r1= 1.30, r2= 1.80, r3= 7.08, r4= 7.58, igr2= 212, 213, 214, &end # # 53 ILE HA 82 ILE QD1 7.08 423 &rst ixpk= 0, nxpk= 0, iat= 670, -1, r1= 1.30, r2= 1.80, r3= 7.08, r4= 7.58, igr2=1079,1080,1081, &end # # 75 ILE HA 60 ILE QD1 7.08 423 &rst ixpk= 0, nxpk= 0, iat= 959, -1, r1= 1.30, r2= 1.80, r3= 7.08, r4= 7.58, igr2= 790, 791, 792, &end # # 9 ILE HB 9 ILE QG2 3.89 136 &rst ixpk= 0, nxpk= 0, iat= 94, -1, r1= 1.30, r2= 1.80, r3= 3.89, r4= 4.39, igr2= 96, 97, 98, &end # # 31 ILE HB 31 ILE QG2 3.89 136 &rst ixpk= 0, nxpk= 0, iat= 383, -1, r1= 1.30, r2= 1.80, r3= 3.89, r4= 4.39, igr2= 385, 386, 387, &end # # 53 ILE HB 53 ILE QG2 3.89 136 &rst ixpk= 0, nxpk= 0, iat= 672, -1, r1= 1.30, r2= 1.80, r3= 3.89, r4= 4.39, igr2= 674, 675, 676, &end # # 75 ILE HB 75 ILE QG2 3.89 136 &rst ixpk= 0, nxpk= 0, iat= 961, -1, r1= 1.30, r2= 1.80, r3= 3.89, r4= 4.39, igr2= 963, 964, 965, &end # # 9 ILE HB 9 ILE HG12 3.42 138 &rst ixpk= 0, nxpk= 0, iat= 94, 100, r1= 1.30, r2= 1.80, r3= 3.42, r4= 3.92, &end # # 31 ILE HB 31 ILE HG12 3.42 138 &rst ixpk= 0, nxpk= 0, iat= 383, 389, r1= 1.30, r2= 1.80, r3= 3.42, r4= 3.92, &end # # 53 ILE HB 53 ILE HG12 3.42 138 &rst ixpk= 0, nxpk= 0, iat= 672, 678, r1= 1.30, r2= 1.80, r3= 3.42, r4= 3.92, &end # # 75 ILE HB 75 ILE HG12 3.42 138 &rst ixpk= 0, nxpk= 0, iat= 961, 967, r1= 1.30, r2= 1.80, r3= 3.42, r4= 3.92, &end # # 9 ILE HB 9 ILE HG13 3.50 188 &rst ixpk= 0, nxpk= 0, iat= 94, 101, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 31 ILE HB 31 ILE HG13 3.50 188 &rst ixpk= 0, nxpk= 0, iat= 383, 390, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 53 ILE HB 53 ILE HG13 3.50 188 &rst ixpk= 0, nxpk= 0, iat= 672, 679, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 75 ILE HB 75 ILE HG13 3.50 188 &rst ixpk= 0, nxpk= 0, iat= 961, 968, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 9 ILE HB 9 ILE QD1 4.14 137 &rst ixpk= 0, nxpk= 0, iat= 94, -1, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, igr2= 103, 104, 105, &end # # 31 ILE HB 31 ILE QD1 4.14 137 &rst ixpk= 0, nxpk= 0, iat= 383, -1, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, igr2= 392, 393, 394, &end # # 53 ILE HB 53 ILE QD1 4.14 137 &rst ixpk= 0, nxpk= 0, iat= 672, -1, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, igr2= 681, 682, 683, &end # # 75 ILE HB 75 ILE QD1 4.14 137 &rst ixpk= 0, nxpk= 0, iat= 961, -1, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, igr2= 970, 971, 972, &end # # 9 ILE HB 10 LYS HN 4.57 208 &rst ixpk= 0, nxpk= 0, iat= 94, 109, r1= 1.30, r2= 1.80, r3= 4.57, r4= 5.07, &end # # 31 ILE HB 32 LYS HN 4.57 208 &rst ixpk= 0, nxpk= 0, iat= 383, 398, r1= 1.30, r2= 1.80, r3= 4.57, r4= 5.07, &end # # 53 ILE HB 54 LYS HN 4.57 208 &rst ixpk= 0, nxpk= 0, iat= 672, 687, r1= 1.30, r2= 1.80, r3= 4.57, r4= 5.07, &end # # 75 ILE HB 76 LYS HN 4.57 208 &rst ixpk= 0, nxpk= 0, iat= 961, 976, r1= 1.30, r2= 1.80, r3= 4.57, r4= 5.07, &end # # 9 ILE QG2 9 ILE HG12 4.21 152 &rst ixpk= 0, nxpk= 0, iat= -1, 100, r1= 1.30, r2= 1.80, r3= 4.21, r4= 4.71, igr1= 96, 97, 98, &end # # 31 ILE QG2 31 ILE HG12 4.21 152 &rst ixpk= 0, nxpk= 0, iat= -1, 389, r1= 1.30, r2= 1.80, r3= 4.21, r4= 4.71, igr1= 385, 386, 387, &end # # 53 ILE QG2 53 ILE HG12 4.21 152 &rst ixpk= 0, nxpk= 0, iat= -1, 678, r1= 1.30, r2= 1.80, r3= 4.21, r4= 4.71, igr1= 674, 675, 676, &end # # 75 ILE QG2 75 ILE HG12 4.21 152 &rst ixpk= 0, nxpk= 0, iat= -1, 967, r1= 1.30, r2= 1.80, r3= 4.21, r4= 4.71, igr1= 963, 964, 965, &end # # 9 ILE QG2 9 ILE HG13 4.08 151 &rst ixpk= 0, nxpk= 0, iat= -1, 101, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, igr1= 96, 97, 98, &end # # 31 ILE QG2 31 ILE HG13 4.08 151 &rst ixpk= 0, nxpk= 0, iat= -1, 390, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, igr1= 385, 386, 387, &end # # 53 ILE QG2 53 ILE HG13 4.08 151 &rst ixpk= 0, nxpk= 0, iat= -1, 679, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, igr1= 674, 675, 676, &end # # 75 ILE QG2 75 ILE HG13 4.08 151 &rst ixpk= 0, nxpk= 0, iat= -1, 968, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, igr1= 963, 964, 965, &end # # 9 ILE QG2 9 ILE QD1 5.56 156 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 96, 97, 98, igr2= 103, 104, 105, &end # # 31 ILE QG2 31 ILE QD1 5.56 156 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 385, 386, 387, igr2= 392, 393, 394, &end # # 53 ILE QG2 53 ILE QD1 5.56 156 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 674, 675, 676, igr2= 681, 682, 683, &end # # 75 ILE QG2 75 ILE QD1 5.56 156 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 963, 964, 965, igr2= 970, 971, 972, &end # # 9 ILE QG2 10 LYS HN 5.70 173 &rst ixpk= 0, nxpk= 0, iat= -1, 109, r1= 1.30, r2= 1.80, r3= 5.70, r4= 6.20, igr1= 96, 97, 98, &end # # 31 ILE QG2 32 LYS HN 5.70 173 &rst ixpk= 0, nxpk= 0, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 5.70, r4= 6.20, igr1= 385, 386, 387, &end # # 53 ILE QG2 54 LYS HN 5.70 173 &rst ixpk= 0, nxpk= 0, iat= -1, 687, r1= 1.30, r2= 1.80, r3= 5.70, r4= 6.20, igr1= 674, 675, 676, &end # # 75 ILE QG2 76 LYS HN 5.70 173 &rst ixpk= 0, nxpk= 0, iat= -1, 976, r1= 1.30, r2= 1.80, r3= 5.70, r4= 6.20, igr1= 963, 964, 965, &end # # 9 ILE QG2 10 LYS HA 6.02 614 &rst ixpk= 0, nxpk= 0, iat= -1, 111, r1= 1.30, r2= 1.80, r3= 6.02, r4= 6.52, igr1= 96, 97, 98, &end # # 31 ILE QG2 32 LYS HA 6.02 614 &rst ixpk= 0, nxpk= 0, iat= -1, 400, r1= 1.30, r2= 1.80, r3= 6.02, r4= 6.52, igr1= 385, 386, 387, &end # # 53 ILE QG2 54 LYS HA 6.02 614 &rst ixpk= 0, nxpk= 0, iat= -1, 689, r1= 1.30, r2= 1.80, r3= 6.02, r4= 6.52, igr1= 674, 675, 676, &end # # 75 ILE QG2 76 LYS HA 6.02 614 &rst ixpk= 0, nxpk= 0, iat= -1, 978, r1= 1.30, r2= 1.80, r3= 6.02, r4= 6.52, igr1= 963, 964, 965, &end # # 9 ILE QG2 10 LYS QG 8.00 672 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr1= 96, 97, 98, igr2= 116, 117, &end # # 31 ILE QG2 32 LYS QG 8.00 672 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr1= 385, 386, 387, igr2= 405, 406, &end # # 53 ILE QG2 54 LYS QG 8.00 672 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr1= 674, 675, 676, igr2= 694, 695, &end # # 75 ILE QG2 76 LYS QG 8.00 672 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr1= 963, 964, 965, igr2= 983, 984, &end # # 9 ILE QG2 11 ALA HN 7.21 552 &rst ixpk= 0, nxpk= 0, iat= -1, 131, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 96, 97, 98, &end # # 31 ILE QG2 33 ALA HN 7.21 552 &rst ixpk= 0, nxpk= 0, iat= -1, 420, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 385, 386, 387, &end # # 53 ILE QG2 55 ALA HN 7.21 552 &rst ixpk= 0, nxpk= 0, iat= -1, 709, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 674, 675, 676, &end # # 75 ILE QG2 77 ALA HN 7.21 552 &rst ixpk= 0, nxpk= 0, iat= -1, 998, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 963, 964, 965, &end # # 9 ILE QG2 12 ILE HN 7.73 123 &rst ixpk= 0, nxpk= 0, iat= -1, 141, r1= 1.30, r2= 1.80, r3= 7.73, r4= 8.23, igr1= 96, 97, 98, &end # # 31 ILE QG2 34 ILE HN 7.73 123 &rst ixpk= 0, nxpk= 0, iat= -1, 430, r1= 1.30, r2= 1.80, r3= 7.73, r4= 8.23, igr1= 385, 386, 387, &end # # 53 ILE QG2 56 ILE HN 7.73 123 &rst ixpk= 0, nxpk= 0, iat= -1, 719, r1= 1.30, r2= 1.80, r3= 7.73, r4= 8.23, igr1= 674, 675, 676, &end # # 75 ILE QG2 78 ILE HN 7.73 123 &rst ixpk= 0, nxpk= 0, iat= -1,1008, r1= 1.30, r2= 1.80, r3= 7.73, r4= 8.23, igr1= 963, 964, 965, &end # # 9 ILE QG2 13 ALA HN 7.73 383 &rst ixpk= 0, nxpk= 0, iat= -1, 160, r1= 1.30, r2= 1.80, r3= 7.73, r4= 8.23, igr1= 96, 97, 98, &end # # 31 ILE QG2 35 ALA HN 7.73 383 &rst ixpk= 0, nxpk= 0, iat= -1, 449, r1= 1.30, r2= 1.80, r3= 7.73, r4= 8.23, igr1= 385, 386, 387, &end # # 53 ILE QG2 57 ALA HN 7.73 383 &rst ixpk= 0, nxpk= 0, iat= -1, 738, r1= 1.30, r2= 1.80, r3= 7.73, r4= 8.23, igr1= 674, 675, 676, &end # # 75 ILE QG2 79 ALA HN 7.73 383 &rst ixpk= 0, nxpk= 0, iat= -1,1027, r1= 1.30, r2= 1.80, r3= 7.73, r4= 8.23, igr1= 963, 964, 965, &end # # 9 ILE QG2 13 ALA QB 7.36 670 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.36, r4= 7.86, igr1= 96, 97, 98, igr2= 164, 165, 166, &end # # 31 ILE QG2 35 ALA QB 7.36 670 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.36, r4= 7.86, igr1= 385, 386, 387, igr2= 453, 454, 455, &end # # 53 ILE QG2 57 ALA QB 7.36 670 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.36, r4= 7.86, igr1= 674, 675, 676, igr2= 742, 743, 744, &end # # 75 ILE QG2 79 ALA QB 7.36 670 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.36, r4= 7.86, igr1= 963, 964, 965, igr2=1031,1032,1033, &end # # 9 ILE QG2 82 ILE HA 7.00 315 &rst ixpk= 0, nxpk= 0, iat= -1,1068, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 96, 97, 98, &end # # 31 ILE QG2 60 ILE HA 7.00 315 &rst ixpk= 0, nxpk= 0, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 385, 386, 387, &end # # 53 ILE QG2 38 ILE HA 7.00 315 &rst ixpk= 0, nxpk= 0, iat= -1, 490, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 674, 675, 676, &end # # 75 ILE QG2 16 ILE HA 7.00 315 &rst ixpk= 0, nxpk= 0, iat= -1, 201, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 963, 964, 965, &end # # 9 ILE QG2 82 ILE QG2 7.56 335 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 96, 97, 98, igr2=1072,1073,1074, &end # # 31 ILE QG2 60 ILE QG2 7.56 335 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 385, 386, 387, igr2= 783, 784, 785, &end # # 53 ILE QG2 38 ILE QG2 7.56 335 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 674, 675, 676, igr2= 494, 495, 496, &end # # 75 ILE QG2 16 ILE QG2 7.56 335 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 963, 964, 965, igr2= 205, 206, 207, &end # # 9 ILE QG2 82 ILE QD1 5.63 336 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.63, r4= 6.13, igr1= 96, 97, 98, igr2=1079,1080,1081, &end # # 31 ILE QG2 60 ILE QD1 5.63 336 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.63, r4= 6.13, igr1= 385, 386, 387, igr2= 790, 791, 792, &end # # 53 ILE QG2 38 ILE QD1 5.63 336 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.63, r4= 6.13, igr1= 674, 675, 676, igr2= 501, 502, 503, &end # # 75 ILE QG2 16 ILE QD1 5.63 336 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.63, r4= 6.13, igr1= 963, 964, 965, igr2= 212, 213, 214, &end # # 9 ILE HG12 9 ILE HG13 3.09 150 &rst ixpk= 0, nxpk= 0, iat= 100, 101, r1= 1.30, r2= 1.80, r3= 3.09, r4= 3.59, &end # # 31 ILE HG12 31 ILE HG13 3.09 150 &rst ixpk= 0, nxpk= 0, iat= 389, 390, r1= 1.30, r2= 1.80, r3= 3.09, r4= 3.59, &end # # 53 ILE HG12 53 ILE HG13 3.09 150 &rst ixpk= 0, nxpk= 0, iat= 678, 679, r1= 1.30, r2= 1.80, r3= 3.09, r4= 3.59, &end # # 75 ILE HG12 75 ILE HG13 3.09 150 &rst ixpk= 0, nxpk= 0, iat= 967, 968, r1= 1.30, r2= 1.80, r3= 3.09, r4= 3.59, &end # # 9 ILE HG12 9 ILE QD1 3.95 153 &rst ixpk= 0, nxpk= 0, iat= 100, -1, r1= 1.30, r2= 1.80, r3= 3.95, r4= 4.45, igr2= 103, 104, 105, &end # # 31 ILE HG12 31 ILE QD1 3.95 153 &rst ixpk= 0, nxpk= 0, iat= 389, -1, r1= 1.30, r2= 1.80, r3= 3.95, r4= 4.45, igr2= 392, 393, 394, &end # # 53 ILE HG12 53 ILE QD1 3.95 153 &rst ixpk= 0, nxpk= 0, iat= 678, -1, r1= 1.30, r2= 1.80, r3= 3.95, r4= 4.45, igr2= 681, 682, 683, &end # # 75 ILE HG12 75 ILE QD1 3.95 153 &rst ixpk= 0, nxpk= 0, iat= 967, -1, r1= 1.30, r2= 1.80, r3= 3.95, r4= 4.45, igr2= 970, 971, 972, &end # # 9 ILE HG12 10 LYS HN 7.50 148 &rst ixpk= 0, nxpk= 0, iat= 100, 109, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 31 ILE HG12 32 LYS HN 7.50 148 &rst ixpk= 0, nxpk= 0, iat= 389, 398, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 53 ILE HG12 54 LYS HN 7.50 148 &rst ixpk= 0, nxpk= 0, iat= 678, 687, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 75 ILE HG12 76 LYS HN 7.50 148 &rst ixpk= 0, nxpk= 0, iat= 967, 976, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 9 ILE HG13 10 LYS HN 7.74 776 &rst ixpk= 0, nxpk= 0, iat= 101, 109, r1= 1.30, r2= 1.80, r3= 7.74, r4= 8.24, &end # # 31 ILE HG13 32 LYS HN 7.74 776 &rst ixpk= 0, nxpk= 0, iat= 390, 398, r1= 1.30, r2= 1.80, r3= 7.74, r4= 8.24, &end # # 53 ILE HG13 54 LYS HN 7.74 776 &rst ixpk= 0, nxpk= 0, iat= 679, 687, r1= 1.30, r2= 1.80, r3= 7.74, r4= 8.24, &end # # 75 ILE HG13 76 LYS HN 7.74 776 &rst ixpk= 0, nxpk= 0, iat= 968, 976, r1= 1.30, r2= 1.80, r3= 7.74, r4= 8.24, &end # # 9 ILE QD1 10 LYS HN 7.51 174 &rst ixpk= 0, nxpk= 0, iat= -1, 109, r1= 1.30, r2= 1.80, r3= 7.51, r4= 8.01, igr1= 103, 104, 105, &end # # 31 ILE QD1 32 LYS HN 7.51 174 &rst ixpk= 0, nxpk= 0, iat= -1, 398, r1= 1.30, r2= 1.80, r3= 7.51, r4= 8.01, igr1= 392, 393, 394, &end # # 53 ILE QD1 54 LYS HN 7.51 174 &rst ixpk= 0, nxpk= 0, iat= -1, 687, r1= 1.30, r2= 1.80, r3= 7.51, r4= 8.01, igr1= 681, 682, 683, &end # # 75 ILE QD1 76 LYS HN 7.51 174 &rst ixpk= 0, nxpk= 0, iat= -1, 976, r1= 1.30, r2= 1.80, r3= 7.51, r4= 8.01, igr1= 970, 971, 972, &end # # 9 ILE QD1 11 ALA HN 7.80 560 &rst ixpk= 0, nxpk= 0, iat= -1, 131, r1= 1.30, r2= 1.80, r3= 7.80, r4= 8.30, igr1= 103, 104, 105, &end # # 31 ILE QD1 33 ALA HN 7.80 560 &rst ixpk= 0, nxpk= 0, iat= -1, 420, r1= 1.30, r2= 1.80, r3= 7.80, r4= 8.30, igr1= 392, 393, 394, &end # # 53 ILE QD1 55 ALA HN 7.80 560 &rst ixpk= 0, nxpk= 0, iat= -1, 709, r1= 1.30, r2= 1.80, r3= 7.80, r4= 8.30, igr1= 681, 682, 683, &end # # 75 ILE QD1 77 ALA HN 7.80 560 &rst ixpk= 0, nxpk= 0, iat= -1, 998, r1= 1.30, r2= 1.80, r3= 7.80, r4= 8.30, igr1= 970, 971, 972, &end # # 9 ILE QD1 12 ILE HN 7.02 124 &rst ixpk= 0, nxpk= 0, iat= -1, 141, r1= 1.30, r2= 1.80, r3= 7.02, r4= 7.52, igr1= 103, 104, 105, &end # # 31 ILE QD1 34 ILE HN 7.02 124 &rst ixpk= 0, nxpk= 0, iat= -1, 430, r1= 1.30, r2= 1.80, r3= 7.02, r4= 7.52, igr1= 392, 393, 394, &end # # 53 ILE QD1 56 ILE HN 7.02 124 &rst ixpk= 0, nxpk= 0, iat= -1, 719, r1= 1.30, r2= 1.80, r3= 7.02, r4= 7.52, igr1= 681, 682, 683, &end # # 75 ILE QD1 78 ILE HN 7.02 124 &rst ixpk= 0, nxpk= 0, iat= -1,1008, r1= 1.30, r2= 1.80, r3= 7.02, r4= 7.52, igr1= 970, 971, 972, &end # # 9 ILE QD1 34 ILE HB 6.03 415 &rst ixpk= 0, nxpk= 0, iat= -1, 434, r1= 1.30, r2= 1.80, r3= 6.03, r4= 6.53, igr1= 103, 104, 105, &end # # 31 ILE QD1 12 ILE HB 6.03 415 &rst ixpk= 0, nxpk= 0, iat= -1, 145, r1= 1.30, r2= 1.80, r3= 6.03, r4= 6.53, igr1= 392, 393, 394, &end # # 53 ILE QD1 78 ILE HB 6.03 415 &rst ixpk= 0, nxpk= 0, iat= -1,1012, r1= 1.30, r2= 1.80, r3= 6.03, r4= 6.53, igr1= 681, 682, 683, &end # # 75 ILE QD1 56 ILE HB 6.03 415 &rst ixpk= 0, nxpk= 0, iat= -1, 723, r1= 1.30, r2= 1.80, r3= 6.03, r4= 6.53, igr1= 970, 971, 972, &end # # 9 ILE QD1 34 ILE QG2 5.55 400 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.55, r4= 6.05, igr1= 103, 104, 105, igr2= 436, 437, 438, &end # # 31 ILE QD1 12 ILE QG2 5.55 400 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.55, r4= 6.05, igr1= 392, 393, 394, igr2= 147, 148, 149, &end # # 53 ILE QD1 78 ILE QG2 5.55 400 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.55, r4= 6.05, igr1= 681, 682, 683, igr2=1014,1015,1016, &end # # 75 ILE QD1 56 ILE QG2 5.55 400 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.55, r4= 6.05, igr1= 970, 971, 972, igr2= 725, 726, 727, &end # # 9 ILE QD1 34 ILE QD1 6.53 401 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 103, 104, 105, igr2= 443, 444, 445, &end # # 31 ILE QD1 12 ILE QD1 6.53 401 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 392, 393, 394, igr2= 154, 155, 156, &end # # 53 ILE QD1 78 ILE QD1 6.53 401 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 681, 682, 683, igr2=1021,1022,1023, &end # # 75 ILE QD1 56 ILE QD1 6.53 401 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 970, 971, 972, igr2= 732, 733, 734, &end # # 9 ILE QD1 12 ILE QD1 6.53 401 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 103, 104, 105, igr2= 154, 155, 156, &end # # 31 ILE QD1 34 ILE QD1 6.53 401 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 392, 393, 394, igr2= 443, 444, 445, &end # # 53 ILE QD1 56 ILE QD1 6.53 401 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 681, 682, 683, igr2= 732, 733, 734, &end # # 75 ILE QD1 78 ILE QD1 6.53 401 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 970, 971, 972, igr2=1021,1022,1023, &end # # 9 ILE QD1 13 ALA HN 8.03 384 &rst ixpk= 0, nxpk= 0, iat= -1, 160, r1= 1.30, r2= 1.80, r3= 8.03, r4= 8.53, igr1= 103, 104, 105, &end # # 31 ILE QD1 35 ALA HN 8.03 384 &rst ixpk= 0, nxpk= 0, iat= -1, 449, r1= 1.30, r2= 1.80, r3= 8.03, r4= 8.53, igr1= 392, 393, 394, &end # # 53 ILE QD1 57 ALA HN 8.03 384 &rst ixpk= 0, nxpk= 0, iat= -1, 738, r1= 1.30, r2= 1.80, r3= 8.03, r4= 8.53, igr1= 681, 682, 683, &end # # 75 ILE QD1 79 ALA HN 8.03 384 &rst ixpk= 0, nxpk= 0, iat= -1,1027, r1= 1.30, r2= 1.80, r3= 8.03, r4= 8.53, igr1= 970, 971, 972, &end # # 9 ILE QD1 38 ILE HA 7.06 314 &rst ixpk= 0, nxpk= 0, iat= -1, 490, r1= 1.30, r2= 1.80, r3= 7.06, r4= 7.56, igr1= 103, 104, 105, &end # # 31 ILE QD1 16 ILE HA 7.06 314 &rst ixpk= 0, nxpk= 0, iat= -1, 201, r1= 1.30, r2= 1.80, r3= 7.06, r4= 7.56, igr1= 392, 393, 394, &end # # 53 ILE QD1 82 ILE HA 7.06 314 &rst ixpk= 0, nxpk= 0, iat= -1,1068, r1= 1.30, r2= 1.80, r3= 7.06, r4= 7.56, igr1= 681, 682, 683, &end # # 75 ILE QD1 60 ILE HA 7.06 314 &rst ixpk= 0, nxpk= 0, iat= -1, 779, r1= 1.30, r2= 1.80, r3= 7.06, r4= 7.56, igr1= 970, 971, 972, &end # # 9 ILE QD1 38 ILE QG2 8.00 341 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr1= 103, 104, 105, igr2= 494, 495, 496, &end # # 31 ILE QD1 16 ILE QG2 8.00 341 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr1= 392, 393, 394, igr2= 205, 206, 207, &end # # 53 ILE QD1 82 ILE QG2 8.00 341 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr1= 681, 682, 683, igr2=1072,1073,1074, &end # # 75 ILE QD1 60 ILE QG2 8.00 341 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr1= 970, 971, 972, igr2= 783, 784, 785, &end # # 9 ILE QD1 38 ILE QD1 5.50 337 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr1= 103, 104, 105, igr2= 501, 502, 503, &end # # 31 ILE QD1 16 ILE QD1 5.50 337 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr1= 392, 393, 394, igr2= 212, 213, 214, &end # # 53 ILE QD1 82 ILE QD1 5.50 337 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr1= 681, 682, 683, igr2=1079,1080,1081, &end # # 75 ILE QD1 60 ILE QD1 5.50 337 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, igr1= 970, 971, 972, igr2= 790, 791, 792, &end # # 10 LYS HN 10 LYS HA 3.05 564 &rst ixpk= 0, nxpk= 0, iat= 109, 111, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 32 LYS HN 32 LYS HA 3.05 564 &rst ixpk= 0, nxpk= 0, iat= 398, 400, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 54 LYS HN 54 LYS HA 3.05 564 &rst ixpk= 0, nxpk= 0, iat= 687, 689, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 76 LYS HN 76 LYS HA 3.05 564 &rst ixpk= 0, nxpk= 0, iat= 976, 978, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 10 LYS HN 10 LYS HB3 3.59 567 &rst ixpk= 0, nxpk= 0, iat= 109, 114, r1= 1.30, r2= 1.80, r3= 3.59, r4= 4.09, &end # # 32 LYS HN 32 LYS HB3 3.59 567 &rst ixpk= 0, nxpk= 0, iat= 398, 403, r1= 1.30, r2= 1.80, r3= 3.59, r4= 4.09, &end # # 54 LYS HN 54 LYS HB3 3.59 567 &rst ixpk= 0, nxpk= 0, iat= 687, 692, r1= 1.30, r2= 1.80, r3= 3.59, r4= 4.09, &end # # 76 LYS HN 76 LYS HB3 3.59 567 &rst ixpk= 0, nxpk= 0, iat= 976, 981, r1= 1.30, r2= 1.80, r3= 3.59, r4= 4.09, &end # # 10 LYS HN 10 LYS HB2 5.51 571 &rst ixpk= 0, nxpk= 0, iat= 109, 113, r1= 1.30, r2= 1.80, r3= 5.51, r4= 6.01, &end # # 32 LYS HN 32 LYS HB2 5.51 571 &rst ixpk= 0, nxpk= 0, iat= 398, 402, r1= 1.30, r2= 1.80, r3= 5.51, r4= 6.01, &end # # 54 LYS HN 54 LYS HB2 5.51 571 &rst ixpk= 0, nxpk= 0, iat= 687, 691, r1= 1.30, r2= 1.80, r3= 5.51, r4= 6.01, &end # # 76 LYS HN 76 LYS HB2 5.51 571 &rst ixpk= 0, nxpk= 0, iat= 976, 980, r1= 1.30, r2= 1.80, r3= 5.51, r4= 6.01, &end # # 10 LYS HN 10 LYS QG 5.32 573 &rst ixpk= 0, nxpk= 0, iat= 109, -1, r1= 1.30, r2= 1.80, r3= 5.32, r4= 5.82, igr2= 116, 117, &end # # 32 LYS HN 32 LYS QG 5.32 573 &rst ixpk= 0, nxpk= 0, iat= 398, -1, r1= 1.30, r2= 1.80, r3= 5.32, r4= 5.82, igr2= 405, 406, &end # # 54 LYS HN 54 LYS QG 5.32 573 &rst ixpk= 0, nxpk= 0, iat= 687, -1, r1= 1.30, r2= 1.80, r3= 5.32, r4= 5.82, igr2= 694, 695, &end # # 76 LYS HN 76 LYS QG 5.32 573 &rst ixpk= 0, nxpk= 0, iat= 976, -1, r1= 1.30, r2= 1.80, r3= 5.32, r4= 5.82, igr2= 983, 984, &end # # 10 LYS HN 10 LYS QD 6.04 572 &rst ixpk= 0, nxpk= 0, iat= 109, -1, r1= 1.30, r2= 1.80, r3= 6.04, r4= 6.54, igr2= 119, 120, &end # # 32 LYS HN 32 LYS QD 6.04 572 &rst ixpk= 0, nxpk= 0, iat= 398, -1, r1= 1.30, r2= 1.80, r3= 6.04, r4= 6.54, igr2= 408, 409, &end # # 54 LYS HN 54 LYS QD 6.04 572 &rst ixpk= 0, nxpk= 0, iat= 687, -1, r1= 1.30, r2= 1.80, r3= 6.04, r4= 6.54, igr2= 697, 698, &end # # 76 LYS HN 76 LYS QD 6.04 572 &rst ixpk= 0, nxpk= 0, iat= 976, -1, r1= 1.30, r2= 1.80, r3= 6.04, r4= 6.54, igr2= 986, 987, &end # # 10 LYS HN 11 ALA HN 4.02 25 &rst ixpk= 0, nxpk= 0, iat= 109, 131, r1= 1.30, r2= 1.80, r3= 4.02, r4= 4.52, &end # # 32 LYS HN 33 ALA HN 4.02 25 &rst ixpk= 0, nxpk= 0, iat= 398, 420, r1= 1.30, r2= 1.80, r3= 4.02, r4= 4.52, &end # # 54 LYS HN 55 ALA HN 4.02 25 &rst ixpk= 0, nxpk= 0, iat= 687, 709, r1= 1.30, r2= 1.80, r3= 4.02, r4= 4.52, &end # # 76 LYS HN 77 ALA HN 4.02 25 &rst ixpk= 0, nxpk= 0, iat= 976, 998, r1= 1.30, r2= 1.80, r3= 4.02, r4= 4.52, &end # # 10 LYS HN 11 ALA HA 5.50 556 &rst ixpk= 0, nxpk= 0, iat= 109, 133, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 32 LYS HN 33 ALA HA 5.50 556 &rst ixpk= 0, nxpk= 0, iat= 398, 422, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 54 LYS HN 55 ALA HA 5.50 556 &rst ixpk= 0, nxpk= 0, iat= 687, 711, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 76 LYS HN 77 ALA HA 5.50 556 &rst ixpk= 0, nxpk= 0, iat= 976,1000, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 10 LYS HN 12 ILE HN 7.45 30 &rst ixpk= 0, nxpk= 0, iat= 109, 141, r1= 1.30, r2= 1.80, r3= 7.45, r4= 7.95, &end # # 32 LYS HN 34 ILE HN 7.45 30 &rst ixpk= 0, nxpk= 0, iat= 398, 430, r1= 1.30, r2= 1.80, r3= 7.45, r4= 7.95, &end # # 54 LYS HN 56 ILE HN 7.45 30 &rst ixpk= 0, nxpk= 0, iat= 687, 719, r1= 1.30, r2= 1.80, r3= 7.45, r4= 7.95, &end # # 76 LYS HN 78 ILE HN 7.45 30 &rst ixpk= 0, nxpk= 0, iat= 976,1008, r1= 1.30, r2= 1.80, r3= 7.45, r4= 7.95, &end # # 10 LYS HN 12 ILE QD1 7.91 589 &rst ixpk= 0, nxpk= 0, iat= 109, -1, r1= 1.30, r2= 1.80, r3= 7.91, r4= 8.41, igr2= 154, 155, 156, &end # # 32 LYS HN 34 ILE QD1 7.91 589 &rst ixpk= 0, nxpk= 0, iat= 398, -1, r1= 1.30, r2= 1.80, r3= 7.91, r4= 8.41, igr2= 443, 444, 445, &end # # 54 LYS HN 56 ILE QD1 7.91 589 &rst ixpk= 0, nxpk= 0, iat= 687, -1, r1= 1.30, r2= 1.80, r3= 7.91, r4= 8.41, igr2= 732, 733, 734, &end # # 76 LYS HN 78 ILE QD1 7.91 589 &rst ixpk= 0, nxpk= 0, iat= 976, -1, r1= 1.30, r2= 1.80, r3= 7.91, r4= 8.41, igr2=1021,1022,1023, &end # # 10 LYS HN 11 ALA QB 6.03 584 &rst ixpk= 0, nxpk= 0, iat= 109, -1, r1= 1.30, r2= 1.80, r3= 6.03, r4= 6.53, igr2= 135, 136, 137, &end # # 32 LYS HN 33 ALA QB 6.03 584 &rst ixpk= 0, nxpk= 0, iat= 398, -1, r1= 1.30, r2= 1.80, r3= 6.03, r4= 6.53, igr2= 424, 425, 426, &end # # 54 LYS HN 55 ALA QB 6.03 584 &rst ixpk= 0, nxpk= 0, iat= 687, -1, r1= 1.30, r2= 1.80, r3= 6.03, r4= 6.53, igr2= 713, 714, 715, &end # # 76 LYS HN 77 ALA QB 6.03 584 &rst ixpk= 0, nxpk= 0, iat= 976, -1, r1= 1.30, r2= 1.80, r3= 6.03, r4= 6.53, igr2=1002,1003,1004, &end # # 10 LYS HA 10 LYS HB3 3.06 600 &rst ixpk= 0, nxpk= 0, iat= 111, 114, r1= 1.30, r2= 1.80, r3= 3.06, r4= 3.56, &end # # 32 LYS HA 32 LYS HB3 3.06 600 &rst ixpk= 0, nxpk= 0, iat= 400, 403, r1= 1.30, r2= 1.80, r3= 3.06, r4= 3.56, &end # # 54 LYS HA 54 LYS HB3 3.06 600 &rst ixpk= 0, nxpk= 0, iat= 689, 692, r1= 1.30, r2= 1.80, r3= 3.06, r4= 3.56, &end # # 76 LYS HA 76 LYS HB3 3.06 600 &rst ixpk= 0, nxpk= 0, iat= 978, 981, r1= 1.30, r2= 1.80, r3= 3.06, r4= 3.56, &end # # 10 LYS HA 10 LYS HB2 5.64 612 &rst ixpk= 0, nxpk= 0, iat= 111, 113, r1= 1.30, r2= 1.80, r3= 5.64, r4= 6.14, &end # # 32 LYS HA 32 LYS HB2 5.64 612 &rst ixpk= 0, nxpk= 0, iat= 400, 402, r1= 1.30, r2= 1.80, r3= 5.64, r4= 6.14, &end # # 54 LYS HA 54 LYS HB2 5.64 612 &rst ixpk= 0, nxpk= 0, iat= 689, 691, r1= 1.30, r2= 1.80, r3= 5.64, r4= 6.14, &end # # 76 LYS HA 76 LYS HB2 5.64 612 &rst ixpk= 0, nxpk= 0, iat= 978, 980, r1= 1.30, r2= 1.80, r3= 5.64, r4= 6.14, &end # # 10 LYS HA 10 LYS QG 5.11 610 &rst ixpk= 0, nxpk= 0, iat= 111, -1, r1= 1.30, r2= 1.80, r3= 5.11, r4= 5.61, igr2= 116, 117, &end # # 32 LYS HA 32 LYS QG 5.11 610 &rst ixpk= 0, nxpk= 0, iat= 400, -1, r1= 1.30, r2= 1.80, r3= 5.11, r4= 5.61, igr2= 405, 406, &end # # 54 LYS HA 54 LYS QG 5.11 610 &rst ixpk= 0, nxpk= 0, iat= 689, -1, r1= 1.30, r2= 1.80, r3= 5.11, r4= 5.61, igr2= 694, 695, &end # # 76 LYS HA 76 LYS QG 5.11 610 &rst ixpk= 0, nxpk= 0, iat= 978, -1, r1= 1.30, r2= 1.80, r3= 5.11, r4= 5.61, igr2= 983, 984, &end # # 10 LYS HA 10 LYS QD 5.52 609 &rst ixpk= 0, nxpk= 0, iat= 111, -1, r1= 1.30, r2= 1.80, r3= 5.52, r4= 6.02, igr2= 119, 120, &end # # 32 LYS HA 32 LYS QD 5.52 609 &rst ixpk= 0, nxpk= 0, iat= 400, -1, r1= 1.30, r2= 1.80, r3= 5.52, r4= 6.02, igr2= 408, 409, &end # # 54 LYS HA 54 LYS QD 5.52 609 &rst ixpk= 0, nxpk= 0, iat= 689, -1, r1= 1.30, r2= 1.80, r3= 5.52, r4= 6.02, igr2= 697, 698, &end # # 76 LYS HA 76 LYS QD 5.52 609 &rst ixpk= 0, nxpk= 0, iat= 978, -1, r1= 1.30, r2= 1.80, r3= 5.52, r4= 6.02, igr2= 986, 987, &end # # 10 LYS HA 10 LYS QE 7.38 617 &rst ixpk= 0, nxpk= 0, iat= 111, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 122, 123, &end # # 32 LYS HA 32 LYS QE 7.38 617 &rst ixpk= 0, nxpk= 0, iat= 400, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 411, 412, &end # # 54 LYS HA 54 LYS QE 7.38 617 &rst ixpk= 0, nxpk= 0, iat= 689, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 700, 701, &end # # 76 LYS HA 76 LYS QE 7.38 617 &rst ixpk= 0, nxpk= 0, iat= 978, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 989, 990, &end # # 10 LYS HA 11 ALA HN 5.00 569 &rst ixpk= 0, nxpk= 0, iat= 111, 131, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 32 LYS HA 33 ALA HN 5.00 569 &rst ixpk= 0, nxpk= 0, iat= 400, 420, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 54 LYS HA 55 ALA HN 5.00 569 &rst ixpk= 0, nxpk= 0, iat= 689, 709, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 76 LYS HA 77 ALA HN 5.00 569 &rst ixpk= 0, nxpk= 0, iat= 978, 998, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 10 LYS HA 11 ALA HA 6.60 619 &rst ixpk= 0, nxpk= 0, iat= 111, 133, r1= 1.30, r2= 1.80, r3= 6.60, r4= 7.10, &end # # 32 LYS HA 33 ALA HA 6.60 619 &rst ixpk= 0, nxpk= 0, iat= 400, 422, r1= 1.30, r2= 1.80, r3= 6.60, r4= 7.10, &end # # 54 LYS HA 55 ALA HA 6.60 619 &rst ixpk= 0, nxpk= 0, iat= 689, 711, r1= 1.30, r2= 1.80, r3= 6.60, r4= 7.10, &end # # 76 LYS HA 77 ALA HA 6.60 619 &rst ixpk= 0, nxpk= 0, iat= 978,1000, r1= 1.30, r2= 1.80, r3= 6.60, r4= 7.10, &end # # 10 LYS HA 12 ILE HN 7.54 623 &rst ixpk= 0, nxpk= 0, iat= 111, 141, r1= 1.30, r2= 1.80, r3= 7.54, r4= 8.04, &end # # 32 LYS HA 34 ILE HN 7.54 623 &rst ixpk= 0, nxpk= 0, iat= 400, 430, r1= 1.30, r2= 1.80, r3= 7.54, r4= 8.04, &end # # 54 LYS HA 56 ILE HN 7.54 623 &rst ixpk= 0, nxpk= 0, iat= 689, 719, r1= 1.30, r2= 1.80, r3= 7.54, r4= 8.04, &end # # 76 LYS HA 78 ILE HN 7.54 623 &rst ixpk= 0, nxpk= 0, iat= 978,1008, r1= 1.30, r2= 1.80, r3= 7.54, r4= 8.04, &end # # 10 LYS HA 13 ALA HN 5.61 629 &rst ixpk= 0, nxpk= 0, iat= 111, 160, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 32 LYS HA 35 ALA HN 5.61 629 &rst ixpk= 0, nxpk= 0, iat= 400, 449, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 54 LYS HA 57 ALA HN 5.61 629 &rst ixpk= 0, nxpk= 0, iat= 689, 738, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 76 LYS HA 79 ALA HN 5.61 629 &rst ixpk= 0, nxpk= 0, iat= 978,1027, r1= 1.30, r2= 1.80, r3= 5.61, r4= 6.11, &end # # 10 LYS HA 13 ALA QB 5.00 611 &rst ixpk= 0, nxpk= 0, iat= 111, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr2= 164, 165, 166, &end # # 32 LYS HA 35 ALA QB 5.00 611 &rst ixpk= 0, nxpk= 0, iat= 400, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr2= 453, 454, 455, &end # # 54 LYS HA 57 ALA QB 5.00 611 &rst ixpk= 0, nxpk= 0, iat= 689, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr2= 742, 743, 744, &end # # 76 LYS HA 79 ALA QB 5.00 611 &rst ixpk= 0, nxpk= 0, iat= 978, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr2=1031,1032,1033, &end # # 10 LYS HA 14 ALA HN 6.00 570 &rst ixpk= 0, nxpk= 0, iat= 111, 170, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 32 LYS HA 36 ALA HN 6.00 570 &rst ixpk= 0, nxpk= 0, iat= 400, 459, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 54 LYS HA 58 ALA HN 6.00 570 &rst ixpk= 0, nxpk= 0, iat= 689, 748, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 76 LYS HA 80 ALA HN 6.00 570 &rst ixpk= 0, nxpk= 0, iat= 978,1037, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 10 LYS HB3 11 ALA HN 4.74 581 &rst ixpk= 0, nxpk= 0, iat= 114, 131, r1= 1.30, r2= 1.80, r3= 4.74, r4= 5.24, &end # # 32 LYS HB3 33 ALA HN 4.74 581 &rst ixpk= 0, nxpk= 0, iat= 403, 420, r1= 1.30, r2= 1.80, r3= 4.74, r4= 5.24, &end # # 54 LYS HB3 55 ALA HN 4.74 581 &rst ixpk= 0, nxpk= 0, iat= 692, 709, r1= 1.30, r2= 1.80, r3= 4.74, r4= 5.24, &end # # 76 LYS HB3 77 ALA HN 4.74 581 &rst ixpk= 0, nxpk= 0, iat= 981, 998, r1= 1.30, r2= 1.80, r3= 4.74, r4= 5.24, &end # # 10 LYS HB3 13 ALA HN 7.80 633 &rst ixpk= 0, nxpk= 0, iat= 114, 160, r1= 1.30, r2= 1.80, r3= 7.80, r4= 8.30, &end # # 32 LYS HB3 35 ALA HN 7.80 633 &rst ixpk= 0, nxpk= 0, iat= 403, 449, r1= 1.30, r2= 1.80, r3= 7.80, r4= 8.30, &end # # 54 LYS HB3 57 ALA HN 7.80 633 &rst ixpk= 0, nxpk= 0, iat= 692, 738, r1= 1.30, r2= 1.80, r3= 7.80, r4= 8.30, &end # # 76 LYS HB3 79 ALA HN 7.80 633 &rst ixpk= 0, nxpk= 0, iat= 981,1027, r1= 1.30, r2= 1.80, r3= 7.80, r4= 8.30, &end # # 10 LYS HB3 13 ALA QB 7.03 690 &rst ixpk= 0, nxpk= 0, iat= 114, -1, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr2= 164, 165, 166, &end # # 32 LYS HB3 35 ALA QB 7.03 690 &rst ixpk= 0, nxpk= 0, iat= 403, -1, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr2= 453, 454, 455, &end # # 54 LYS HB3 57 ALA QB 7.03 690 &rst ixpk= 0, nxpk= 0, iat= 692, -1, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr2= 742, 743, 744, &end # # 76 LYS HB3 79 ALA QB 7.03 690 &rst ixpk= 0, nxpk= 0, iat= 981, -1, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr2=1031,1032,1033, &end # # 10 LYS HB2 10 LYS QG 4.58 603 &rst ixpk= 0, nxpk= 0, iat= 113, -1, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr2= 116, 117, &end # # 32 LYS HB2 32 LYS QG 4.58 603 &rst ixpk= 0, nxpk= 0, iat= 402, -1, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr2= 405, 406, &end # # 54 LYS HB2 54 LYS QG 4.58 603 &rst ixpk= 0, nxpk= 0, iat= 691, -1, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr2= 694, 695, &end # # 76 LYS HB2 76 LYS QG 4.58 603 &rst ixpk= 0, nxpk= 0, iat= 980, -1, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr2= 983, 984, &end # # 10 LYS HB2 10 LYS QD 4.58 604 &rst ixpk= 0, nxpk= 0, iat= 113, -1, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr2= 119, 120, &end # # 32 LYS HB2 32 LYS QD 4.58 604 &rst ixpk= 0, nxpk= 0, iat= 402, -1, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr2= 408, 409, &end # # 54 LYS HB2 54 LYS QD 4.58 604 &rst ixpk= 0, nxpk= 0, iat= 691, -1, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr2= 697, 698, &end # # 76 LYS HB2 76 LYS QD 4.58 604 &rst ixpk= 0, nxpk= 0, iat= 980, -1, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, igr2= 986, 987, &end # # 10 LYS HB3 10 LYS QE 5.58 604 &rst ixpk= 0, nxpk= 0, iat= 114, -1, r1= 1.30, r2= 1.80, r3= 5.58, r4= 6.08, igr2= 122, 123, &end # # 32 LYS HB3 32 LYS QE 5.58 604 &rst ixpk= 0, nxpk= 0, iat= 403, -1, r1= 1.30, r2= 1.80, r3= 5.58, r4= 6.08, igr2= 411, 412, &end # # 54 LYS HB3 54 LYS QE 5.58 604 &rst ixpk= 0, nxpk= 0, iat= 692, -1, r1= 1.30, r2= 1.80, r3= 5.58, r4= 6.08, igr2= 700, 701, &end # # 76 LYS HB3 76 LYS QE 5.58 604 &rst ixpk= 0, nxpk= 0, iat= 981, -1, r1= 1.30, r2= 1.80, r3= 5.58, r4= 6.08, igr2= 989, 990, &end # # 10 LYS HB2 10 LYS QE 6.05 606 &rst ixpk= 0, nxpk= 0, iat= 113, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr2= 122, 123, &end # # 32 LYS HB2 32 LYS QE 6.05 606 &rst ixpk= 0, nxpk= 0, iat= 402, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr2= 411, 412, &end # # 54 LYS HB2 54 LYS QE 6.05 606 &rst ixpk= 0, nxpk= 0, iat= 691, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr2= 700, 701, &end # # 76 LYS HB2 76 LYS QE 6.05 606 &rst ixpk= 0, nxpk= 0, iat= 980, -1, r1= 1.30, r2= 1.80, r3= 6.05, r4= 6.55, igr2= 989, 990, &end # # 10 LYS QG 10 LYS QD 4.25 605 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.25, r4= 4.75, igr1= 116, 117, igr2= 119, 120, &end # # 32 LYS QG 32 LYS QD 4.25 605 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.25, r4= 4.75, igr1= 405, 406, igr2= 408, 409, &end # # 54 LYS QG 54 LYS QD 4.25 605 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.25, r4= 4.75, igr1= 694, 695, igr2= 697, 698, &end # # 76 LYS QG 76 LYS QD 4.25 605 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.25, r4= 4.75, igr1= 983, 984, igr2= 986, 987, &end # # 10 LYS QG 10 LYS QE 5.25 253 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.25, r4= 5.75, igr1= 116, 117, igr2= 122, 123, &end # # 32 LYS QG 32 LYS QE 5.25 253 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.25, r4= 5.75, igr1= 405, 406, igr2= 411, 412, &end # # 54 LYS QG 54 LYS QE 5.25 253 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.25, r4= 5.75, igr1= 694, 695, igr2= 700, 701, &end # # 76 LYS QG 76 LYS QE 5.25 253 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.25, r4= 5.75, igr1= 983, 984, igr2= 989, 990, &end # # 10 LYS QD 10 LYS QE 5.25 254 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.25, r4= 5.75, igr1= 119, 120, igr2= 122, 123, &end # # 32 LYS QD 32 LYS QE 5.25 254 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.25, r4= 5.75, igr1= 408, 409, igr2= 411, 412, &end # # 54 LYS QD 54 LYS QE 5.25 254 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.25, r4= 5.75, igr1= 697, 698, igr2= 700, 701, &end # # 76 LYS QD 76 LYS QE 5.25 254 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.25, r4= 5.75, igr1= 986, 987, igr2= 989, 990, &end # # 10 LYS QE 10 LYS QNZ 5.19 579 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.19, r4= 5.69, igr1= 122, 123, igr2= 125, 126, 127, &end # # 32 LYS QE 32 LYS QNZ 5.19 579 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.19, r4= 5.69, igr1= 411, 412, igr2= 414, 415, 416, &end # # 54 LYS QE 54 LYS QNZ 5.19 579 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.19, r4= 5.69, igr1= 700, 701, igr2= 703, 704, 705, &end # # 76 LYS QE 76 LYS QNZ 5.19 579 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.19, r4= 5.69, igr1= 989, 990, igr2= 992, 993, 994, &end # # 11 ALA HN 11 ALA HA 3.54 555 &rst ixpk= 0, nxpk= 0, iat= 131, 133, r1= 1.30, r2= 1.80, r3= 3.54, r4= 4.04, &end # # 33 ALA HN 33 ALA HA 3.54 555 &rst ixpk= 0, nxpk= 0, iat= 420, 422, r1= 1.30, r2= 1.80, r3= 3.54, r4= 4.04, &end # # 55 ALA HN 55 ALA HA 3.54 555 &rst ixpk= 0, nxpk= 0, iat= 709, 711, r1= 1.30, r2= 1.80, r3= 3.54, r4= 4.04, &end # # 77 ALA HN 77 ALA HA 3.54 555 &rst ixpk= 0, nxpk= 0, iat= 998,1000, r1= 1.30, r2= 1.80, r3= 3.54, r4= 4.04, &end # # 11 ALA HN 11 ALA QB 4.53 56 &rst ixpk= 0, nxpk= 0, iat= 131, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 135, 136, 137, &end # # 33 ALA HN 33 ALA QB 4.53 56 &rst ixpk= 0, nxpk= 0, iat= 420, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 424, 425, 426, &end # # 55 ALA HN 55 ALA QB 4.53 56 &rst ixpk= 0, nxpk= 0, iat= 709, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 713, 714, 715, &end # # 77 ALA HN 77 ALA QB 4.53 56 &rst ixpk= 0, nxpk= 0, iat= 998, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2=1002,1003,1004, &end # # 11 ALA HN 12 ILE HN 3.96 24 &rst ixpk= 0, nxpk= 0, iat= 131, 141, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, &end # # 33 ALA HN 34 ILE HN 3.96 24 &rst ixpk= 0, nxpk= 0, iat= 420, 430, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, &end # # 55 ALA HN 56 ILE HN 3.96 24 &rst ixpk= 0, nxpk= 0, iat= 709, 719, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, &end # # 77 ALA HN 78 ILE HN 3.96 24 &rst ixpk= 0, nxpk= 0, iat= 998,1008, r1= 1.30, r2= 1.80, r3= 3.96, r4= 4.46, &end # # 11 ALA HN 12 ILE HB 7.50 444 &rst ixpk= 0, nxpk= 0, iat= 131, 145, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 33 ALA HN 34 ILE HB 7.50 444 &rst ixpk= 0, nxpk= 0, iat= 420, 434, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 55 ALA HN 56 ILE HB 7.50 444 &rst ixpk= 0, nxpk= 0, iat= 709, 723, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 77 ALA HN 78 ILE HB 7.50 444 &rst ixpk= 0, nxpk= 0, iat= 998,1012, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 11 ALA HN 12 ILE HG13 7.50 459 &rst ixpk= 0, nxpk= 0, iat= 131, 152, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 33 ALA HN 34 ILE HG13 7.50 459 &rst ixpk= 0, nxpk= 0, iat= 420, 441, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 55 ALA HN 56 ILE HG13 7.50 459 &rst ixpk= 0, nxpk= 0, iat= 709, 730, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 77 ALA HN 78 ILE HG13 7.50 459 &rst ixpk= 0, nxpk= 0, iat= 998,1019, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 11 ALA HN 12 ILE QD1 7.30 550 &rst ixpk= 0, nxpk= 0, iat= 131, -1, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80, igr2= 154, 155, 156, &end # # 33 ALA HN 34 ILE QD1 7.30 550 &rst ixpk= 0, nxpk= 0, iat= 420, -1, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80, igr2= 443, 444, 445, &end # # 55 ALA HN 56 ILE QD1 7.30 550 &rst ixpk= 0, nxpk= 0, iat= 709, -1, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80, igr2= 732, 733, 734, &end # # 77 ALA HN 78 ILE QD1 7.30 550 &rst ixpk= 0, nxpk= 0, iat= 998, -1, r1= 1.30, r2= 1.80, r3= 7.30, r4= 7.80, igr2=1021,1022,1023, &end # # 11 ALA HN 13 ALA HN 7.04 557 &rst ixpk= 0, nxpk= 0, iat= 131, 160, r1= 1.30, r2= 1.80, r3= 7.04, r4= 7.54, &end # # 33 ALA HN 35 ALA HN 7.04 557 &rst ixpk= 0, nxpk= 0, iat= 420, 449, r1= 1.30, r2= 1.80, r3= 7.04, r4= 7.54, &end # # 55 ALA HN 57 ALA HN 7.04 557 &rst ixpk= 0, nxpk= 0, iat= 709, 738, r1= 1.30, r2= 1.80, r3= 7.04, r4= 7.54, &end # # 77 ALA HN 79 ALA HN 7.04 557 &rst ixpk= 0, nxpk= 0, iat= 998,1027, r1= 1.30, r2= 1.80, r3= 7.04, r4= 7.54, &end # # 11 ALA HN 15 ILE QD1 7.45 551 &rst ixpk= 0, nxpk= 0, iat= 131, -1, r1= 1.30, r2= 1.80, r3= 7.45, r4= 7.95, igr2= 193, 194, 195, &end # # 33 ALA HN 37 ILE QD1 7.45 551 &rst ixpk= 0, nxpk= 0, iat= 420, -1, r1= 1.30, r2= 1.80, r3= 7.45, r4= 7.95, igr2= 482, 483, 484, &end # # 55 ALA HN 59 ILE QD1 7.45 551 &rst ixpk= 0, nxpk= 0, iat= 709, -1, r1= 1.30, r2= 1.80, r3= 7.45, r4= 7.95, igr2= 771, 772, 773, &end # # 77 ALA HN 81 ILE QD1 7.45 551 &rst ixpk= 0, nxpk= 0, iat= 998, -1, r1= 1.30, r2= 1.80, r3= 7.45, r4= 7.95, igr2=1060,1061,1062, &end # # 11 ALA HA 13 ALA QB 6.53 594 &rst ixpk= 0, nxpk= 0, iat= 133, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2= 164, 165, 166, &end # # 33 ALA HA 35 ALA QB 6.53 594 &rst ixpk= 0, nxpk= 0, iat= 422, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2= 453, 454, 455, &end # # 55 ALA HA 57 ALA QB 6.53 594 &rst ixpk= 0, nxpk= 0, iat= 711, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2= 742, 743, 744, &end # # 77 ALA HA 79 ALA QB 6.53 594 &rst ixpk= 0, nxpk= 0, iat=1000, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2=1031,1032,1033, &end # # 11 ALA HA 15 ILE QD1 6.57 778 &rst ixpk= 0, nxpk= 0, iat= 133, -1, r1= 1.30, r2= 1.80, r3= 6.57, r4= 7.07, igr2= 193, 194, 195, &end # # 33 ALA HA 37 ILE QD1 6.57 778 &rst ixpk= 0, nxpk= 0, iat= 422, -1, r1= 1.30, r2= 1.80, r3= 6.57, r4= 7.07, igr2= 482, 483, 484, &end # # 55 ALA HA 59 ILE QD1 6.57 778 &rst ixpk= 0, nxpk= 0, iat= 711, -1, r1= 1.30, r2= 1.80, r3= 6.57, r4= 7.07, igr2= 771, 772, 773, &end # # 77 ALA HA 81 ILE QD1 6.57 778 &rst ixpk= 0, nxpk= 0, iat=1000, -1, r1= 1.30, r2= 1.80, r3= 6.57, r4= 7.07, igr2=1060,1061,1062, &end # # 11 ALA QB 12 ILE HN 5.53 561 &rst ixpk= 0, nxpk= 0, iat= -1, 141, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr1= 135, 136, 137, &end # # 33 ALA QB 34 ILE HN 5.53 561 &rst ixpk= 0, nxpk= 0, iat= -1, 430, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr1= 424, 425, 426, &end # # 55 ALA QB 56 ILE HN 5.53 561 &rst ixpk= 0, nxpk= 0, iat= -1, 719, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr1= 713, 714, 715, &end # # 77 ALA QB 78 ILE HN 5.53 561 &rst ixpk= 0, nxpk= 0, iat= -1,1008, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr1=1002,1003,1004, &end # # 12 ILE HN 12 ILE HA 4.27 365 &rst ixpk= 0, nxpk= 0, iat= 141, 143, r1= 1.30, r2= 1.80, r3= 4.27, r4= 4.77, &end # # 34 ILE HN 34 ILE HA 4.27 365 &rst ixpk= 0, nxpk= 0, iat= 430, 432, r1= 1.30, r2= 1.80, r3= 4.27, r4= 4.77, &end # # 56 ILE HN 56 ILE HA 4.27 365 &rst ixpk= 0, nxpk= 0, iat= 719, 721, r1= 1.30, r2= 1.80, r3= 4.27, r4= 4.77, &end # # 78 ILE HN 78 ILE HA 4.27 365 &rst ixpk= 0, nxpk= 0, iat=1008,1010, r1= 1.30, r2= 1.80, r3= 4.27, r4= 4.77, &end # # 12 ILE HN 12 ILE HB 5.50 443 &rst ixpk= 0, nxpk= 0, iat= 141, 145, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 34 ILE HN 34 ILE HB 5.50 443 &rst ixpk= 0, nxpk= 0, iat= 430, 434, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 56 ILE HN 56 ILE HB 5.50 443 &rst ixpk= 0, nxpk= 0, iat= 719, 723, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 78 ILE HN 78 ILE HB 5.50 443 &rst ixpk= 0, nxpk= 0, iat=1008,1012, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 12 ILE HN 12 ILE QG2 5.00 438 &rst ixpk= 0, nxpk= 0, iat= 141, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr2= 147, 148, 149, &end # # 34 ILE HN 34 ILE QG2 5.00 438 &rst ixpk= 0, nxpk= 0, iat= 430, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr2= 436, 437, 438, &end # # 56 ILE HN 56 ILE QG2 5.00 438 &rst ixpk= 0, nxpk= 0, iat= 719, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr2= 725, 726, 727, &end # # 78 ILE HN 78 ILE QG2 5.00 438 &rst ixpk= 0, nxpk= 0, iat=1008, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr2=1014,1015,1016, &end # # 12 ILE HN 12 ILE HG12 4.00 439 &rst ixpk= 0, nxpk= 0, iat= 141, 151, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 34 ILE HN 34 ILE HG12 4.00 439 &rst ixpk= 0, nxpk= 0, iat= 430, 440, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 56 ILE HN 56 ILE HG12 4.00 439 &rst ixpk= 0, nxpk= 0, iat= 719, 729, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 78 ILE HN 78 ILE HG12 4.00 439 &rst ixpk= 0, nxpk= 0, iat=1008,1018, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 12 ILE HN 12 ILE HG13 4.08 367 &rst ixpk= 0, nxpk= 0, iat= 141, 152, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, &end # # 34 ILE HN 34 ILE HG13 4.08 367 &rst ixpk= 0, nxpk= 0, iat= 430, 441, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, &end # # 56 ILE HN 56 ILE HG13 4.08 367 &rst ixpk= 0, nxpk= 0, iat= 719, 730, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, &end # # 78 ILE HN 78 ILE HG13 4.08 367 &rst ixpk= 0, nxpk= 0, iat=1008,1019, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, &end # # 12 ILE HN 12 ILE QD1 5.00 371 &rst ixpk= 0, nxpk= 0, iat= 141, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr2= 154, 155, 156, &end # # 34 ILE HN 34 ILE QD1 5.00 371 &rst ixpk= 0, nxpk= 0, iat= 430, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr2= 443, 444, 445, &end # # 56 ILE HN 56 ILE QD1 5.00 371 &rst ixpk= 0, nxpk= 0, iat= 719, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr2= 732, 733, 734, &end # # 78 ILE HN 78 ILE QD1 5.00 371 &rst ixpk= 0, nxpk= 0, iat=1008, -1, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, igr2=1021,1022,1023, &end # # 12 ILE HN 13 ALA HN 4.44 22 &rst ixpk= 0, nxpk= 0, iat= 141, 160, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, &end # # 34 ILE HN 35 ALA HN 4.44 22 &rst ixpk= 0, nxpk= 0, iat= 430, 449, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, &end # # 56 ILE HN 57 ALA HN 4.44 22 &rst ixpk= 0, nxpk= 0, iat= 719, 738, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, &end # # 78 ILE HN 79 ALA HN 4.44 22 &rst ixpk= 0, nxpk= 0, iat=1008,1027, r1= 1.30, r2= 1.80, r3= 4.44, r4= 4.94, &end # # 12 ILE HN 15 ILE QD1 7.52 688 &rst ixpk= 0, nxpk= 0, iat= 141, -1, r1= 1.30, r2= 1.80, r3= 7.52, r4= 8.02, igr2= 193, 194, 195, &end # # 34 ILE HN 37 ILE QD1 7.52 688 &rst ixpk= 0, nxpk= 0, iat= 430, -1, r1= 1.30, r2= 1.80, r3= 7.52, r4= 8.02, igr2= 482, 483, 484, &end # # 56 ILE HN 59 ILE QD1 7.52 688 &rst ixpk= 0, nxpk= 0, iat= 719, -1, r1= 1.30, r2= 1.80, r3= 7.52, r4= 8.02, igr2= 771, 772, 773, &end # # 78 ILE HN 81 ILE QD1 7.52 688 &rst ixpk= 0, nxpk= 0, iat=1008, -1, r1= 1.30, r2= 1.80, r3= 7.52, r4= 8.02, igr2=1060,1061,1062, &end # # 12 ILE HN 15 ILE QG2 8.00 375 &rst ixpk= 0, nxpk= 0, iat= 141, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr2= 186, 187, 188, &end # # 34 ILE HN 37 ILE QG2 8.00 375 &rst ixpk= 0, nxpk= 0, iat= 430, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr2= 475, 476, 477, &end # # 56 ILE HN 59 ILE QG2 8.00 375 &rst ixpk= 0, nxpk= 0, iat= 719, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr2= 764, 765, 766, &end # # 78 ILE HN 81 ILE QG2 8.00 375 &rst ixpk= 0, nxpk= 0, iat=1008, -1, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, igr2=1053,1054,1055, &end # # 12 ILE HA 12 ILE HB 4.08 428 &rst ixpk= 0, nxpk= 0, iat= 143, 145, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, &end # # 34 ILE HA 34 ILE HB 4.08 428 &rst ixpk= 0, nxpk= 0, iat= 432, 434, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, &end # # 56 ILE HA 56 ILE HB 4.08 428 &rst ixpk= 0, nxpk= 0, iat= 721, 723, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, &end # # 78 ILE HA 78 ILE HB 4.08 428 &rst ixpk= 0, nxpk= 0, iat=1010,1012, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, &end # # 12 ILE HA 12 ILE QG2 4.53 426 &rst ixpk= 0, nxpk= 0, iat= 143, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 147, 148, 149, &end # # 34 ILE HA 34 ILE QG2 4.53 426 &rst ixpk= 0, nxpk= 0, iat= 432, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 436, 437, 438, &end # # 56 ILE HA 56 ILE QG2 4.53 426 &rst ixpk= 0, nxpk= 0, iat= 721, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 725, 726, 727, &end # # 78 ILE HA 78 ILE QG2 4.53 426 &rst ixpk= 0, nxpk= 0, iat=1010, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2=1014,1015,1016, &end # # 12 ILE HA 12 ILE HG12 4.50 427 &rst ixpk= 0, nxpk= 0, iat= 143, 151, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 34 ILE HA 34 ILE HG12 4.50 427 &rst ixpk= 0, nxpk= 0, iat= 432, 440, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 ILE HA 56 ILE HG12 4.50 427 &rst ixpk= 0, nxpk= 0, iat= 721, 729, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 78 ILE HA 78 ILE HG12 4.50 427 &rst ixpk= 0, nxpk= 0, iat=1010,1018, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 ILE HA 12 ILE HG13 4.50 448 &rst ixpk= 0, nxpk= 0, iat= 143, 152, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 34 ILE HA 34 ILE HG13 4.50 448 &rst ixpk= 0, nxpk= 0, iat= 432, 441, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 ILE HA 56 ILE HG13 4.50 448 &rst ixpk= 0, nxpk= 0, iat= 721, 730, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 78 ILE HA 78 ILE HG13 4.50 448 &rst ixpk= 0, nxpk= 0, iat=1010,1019, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 ILE HA 12 ILE QD1 5.01 385 &rst ixpk= 0, nxpk= 0, iat= 143, -1, r1= 1.30, r2= 1.80, r3= 5.01, r4= 5.51, igr2= 154, 155, 156, &end # # 34 ILE HA 34 ILE QD1 5.01 385 &rst ixpk= 0, nxpk= 0, iat= 432, -1, r1= 1.30, r2= 1.80, r3= 5.01, r4= 5.51, igr2= 443, 444, 445, &end # # 56 ILE HA 56 ILE QD1 5.01 385 &rst ixpk= 0, nxpk= 0, iat= 721, -1, r1= 1.30, r2= 1.80, r3= 5.01, r4= 5.51, igr2= 732, 733, 734, &end # # 78 ILE HA 78 ILE QD1 5.01 385 &rst ixpk= 0, nxpk= 0, iat=1010, -1, r1= 1.30, r2= 1.80, r3= 5.01, r4= 5.51, igr2=1021,1022,1023, &end # # 12 ILE HA 13 ALA HN 7.14 381 &rst ixpk= 0, nxpk= 0, iat= 143, 160, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, &end # # 34 ILE HA 35 ALA HN 7.14 381 &rst ixpk= 0, nxpk= 0, iat= 432, 449, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, &end # # 56 ILE HA 57 ALA HN 7.14 381 &rst ixpk= 0, nxpk= 0, iat= 721, 738, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, &end # # 78 ILE HA 79 ALA HN 7.14 381 &rst ixpk= 0, nxpk= 0, iat=1010,1027, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, &end # # 12 ILE HA 14 ALA HN 7.50 795 &rst ixpk= 0, nxpk= 0, iat= 143, 170, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 34 ILE HA 36 ALA HN 7.50 795 &rst ixpk= 0, nxpk= 0, iat= 432, 459, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 56 ILE HA 58 ALA HN 7.50 795 &rst ixpk= 0, nxpk= 0, iat= 721, 748, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 78 ILE HA 80 ALA HN 7.50 795 &rst ixpk= 0, nxpk= 0, iat=1010,1037, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 12 ILE HA 11 ALA QB 5.73 447 &rst ixpk= 0, nxpk= 0, iat= 143, -1, r1= 1.30, r2= 1.80, r3= 5.73, r4= 6.23, igr2= 135, 136, 137, &end # # 34 ILE HA 33 ALA QB 5.73 447 &rst ixpk= 0, nxpk= 0, iat= 432, -1, r1= 1.30, r2= 1.80, r3= 5.73, r4= 6.23, igr2= 424, 425, 426, &end # # 56 ILE HA 55 ALA QB 5.73 447 &rst ixpk= 0, nxpk= 0, iat= 721, -1, r1= 1.30, r2= 1.80, r3= 5.73, r4= 6.23, igr2= 713, 714, 715, &end # # 78 ILE HA 77 ALA QB 5.73 447 &rst ixpk= 0, nxpk= 0, iat=1010, -1, r1= 1.30, r2= 1.80, r3= 5.73, r4= 6.23, igr2=1002,1003,1004, &end # # 12 ILE HA 14 ALA QB 6.73 447 &rst ixpk= 0, nxpk= 0, iat= 143, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 174, 175, 176, &end # # 34 ILE HA 36 ALA QB 6.73 447 &rst ixpk= 0, nxpk= 0, iat= 432, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 463, 464, 465, &end # # 56 ILE HA 58 ALA QB 6.73 447 &rst ixpk= 0, nxpk= 0, iat= 721, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2= 752, 753, 754, &end # # 78 ILE HA 80 ALA QB 6.73 447 &rst ixpk= 0, nxpk= 0, iat=1010, -1, r1= 1.30, r2= 1.80, r3= 6.73, r4= 7.23, igr2=1041,1042,1043, &end # # 12 ILE HA 15 ILE HN 6.61 452 &rst ixpk= 0, nxpk= 0, iat= 143, 180, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, &end # # 34 ILE HA 37 ILE HN 6.61 452 &rst ixpk= 0, nxpk= 0, iat= 432, 469, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, &end # # 56 ILE HA 59 ILE HN 6.61 452 &rst ixpk= 0, nxpk= 0, iat= 721, 758, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, &end # # 78 ILE HA 81 ILE HN 6.61 452 &rst ixpk= 0, nxpk= 0, iat=1010,1047, r1= 1.30, r2= 1.80, r3= 6.61, r4= 7.11, &end # # 12 ILE HA 15 ILE HB 4.50 547 &rst ixpk= 0, nxpk= 0, iat= 143, 184, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 34 ILE HA 37 ILE HB 4.50 547 &rst ixpk= 0, nxpk= 0, iat= 432, 473, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 56 ILE HA 59 ILE HB 4.50 547 &rst ixpk= 0, nxpk= 0, iat= 721, 762, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 78 ILE HA 81 ILE HB 4.50 547 &rst ixpk= 0, nxpk= 0, iat=1010,1051, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 12 ILE HA 15 ILE QG2 5.52 387 &rst ixpk= 0, nxpk= 0, iat= 143, -1, r1= 1.30, r2= 1.80, r3= 5.52, r4= 6.02, igr2= 186, 187, 188, &end # # 34 ILE HA 37 ILE QG2 5.52 387 &rst ixpk= 0, nxpk= 0, iat= 432, -1, r1= 1.30, r2= 1.80, r3= 5.52, r4= 6.02, igr2= 475, 476, 477, &end # # 56 ILE HA 59 ILE QG2 5.52 387 &rst ixpk= 0, nxpk= 0, iat= 721, -1, r1= 1.30, r2= 1.80, r3= 5.52, r4= 6.02, igr2= 764, 765, 766, &end # # 78 ILE HA 81 ILE QG2 5.52 387 &rst ixpk= 0, nxpk= 0, iat=1010, -1, r1= 1.30, r2= 1.80, r3= 5.52, r4= 6.02, igr2=1053,1054,1055, &end # # 12 ILE HA 15 ILE HG12 7.59 534 &rst ixpk= 0, nxpk= 0, iat= 143, 190, r1= 1.30, r2= 1.80, r3= 7.59, r4= 8.09, &end # # 34 ILE HA 37 ILE HG12 7.59 534 &rst ixpk= 0, nxpk= 0, iat= 432, 479, r1= 1.30, r2= 1.80, r3= 7.59, r4= 8.09, &end # # 56 ILE HA 59 ILE HG12 7.59 534 &rst ixpk= 0, nxpk= 0, iat= 721, 768, r1= 1.30, r2= 1.80, r3= 7.59, r4= 8.09, &end # # 78 ILE HA 81 ILE HG12 7.59 534 &rst ixpk= 0, nxpk= 0, iat=1010,1057, r1= 1.30, r2= 1.80, r3= 7.59, r4= 8.09, &end # # 12 ILE HA 15 ILE QD1 5.03 511 &rst ixpk= 0, nxpk= 0, iat= 143, -1, r1= 1.30, r2= 1.80, r3= 5.03, r4= 5.53, igr2= 193, 194, 195, &end # # 34 ILE HA 37 ILE QD1 5.03 511 &rst ixpk= 0, nxpk= 0, iat= 432, -1, r1= 1.30, r2= 1.80, r3= 5.03, r4= 5.53, igr2= 482, 483, 484, &end # # 56 ILE HA 59 ILE QD1 5.03 511 &rst ixpk= 0, nxpk= 0, iat= 721, -1, r1= 1.30, r2= 1.80, r3= 5.03, r4= 5.53, igr2= 771, 772, 773, &end # # 78 ILE HA 81 ILE QD1 5.03 511 &rst ixpk= 0, nxpk= 0, iat=1010, -1, r1= 1.30, r2= 1.80, r3= 5.03, r4= 5.53, igr2=1060,1061,1062, &end # # 12 ILE HA 16 ILE HN 7.14 454 &rst ixpk= 0, nxpk= 0, iat= 143, 199, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, &end # # 34 ILE HA 38 ILE HN 7.14 454 &rst ixpk= 0, nxpk= 0, iat= 432, 488, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, &end # # 56 ILE HA 60 ILE HN 7.14 454 &rst ixpk= 0, nxpk= 0, iat= 721, 777, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, &end # # 78 ILE HA 82 ILE HN 7.14 454 &rst ixpk= 0, nxpk= 0, iat=1010,1066, r1= 1.30, r2= 1.80, r3= 7.14, r4= 7.64, &end # # 12 ILE HA 16 ILE QD1 8.03 425 &rst ixpk= 0, nxpk= 0, iat= 143, -1, r1= 1.30, r2= 1.80, r3= 8.03, r4= 8.53, igr2= 212, 213, 214, &end # # 34 ILE HA 38 ILE QD1 8.03 425 &rst ixpk= 0, nxpk= 0, iat= 432, -1, r1= 1.30, r2= 1.80, r3= 8.03, r4= 8.53, igr2= 501, 502, 503, &end # # 56 ILE HA 60 ILE QD1 8.03 425 &rst ixpk= 0, nxpk= 0, iat= 721, -1, r1= 1.30, r2= 1.80, r3= 8.03, r4= 8.53, igr2= 790, 791, 792, &end # # 78 ILE HA 82 ILE QD1 8.03 425 &rst ixpk= 0, nxpk= 0, iat=1010, -1, r1= 1.30, r2= 1.80, r3= 8.03, r4= 8.53, igr2=1079,1080,1081, &end # # 12 ILE HB 12 ILE QG2 4.53 414 &rst ixpk= 0, nxpk= 0, iat= 145, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 147, 148, 149, &end # # 34 ILE HB 34 ILE QG2 4.53 414 &rst ixpk= 0, nxpk= 0, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 436, 437, 438, &end # # 56 ILE HB 56 ILE QG2 4.53 414 &rst ixpk= 0, nxpk= 0, iat= 723, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 725, 726, 727, &end # # 78 ILE HB 78 ILE QG2 4.53 414 &rst ixpk= 0, nxpk= 0, iat=1012, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2=1014,1015,1016, &end # # 12 ILE HB 12 ILE HG12 4.00 411 &rst ixpk= 0, nxpk= 0, iat= 145, 151, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 34 ILE HB 34 ILE HG12 4.00 411 &rst ixpk= 0, nxpk= 0, iat= 434, 440, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 56 ILE HB 56 ILE HG12 4.00 411 &rst ixpk= 0, nxpk= 0, iat= 723, 729, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 78 ILE HB 78 ILE HG12 4.00 411 &rst ixpk= 0, nxpk= 0, iat=1012,1018, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 12 ILE HB 12 ILE HG13 4.00 445 &rst ixpk= 0, nxpk= 0, iat= 145, 152, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 34 ILE HB 34 ILE HG13 4.00 445 &rst ixpk= 0, nxpk= 0, iat= 434, 441, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 56 ILE HB 56 ILE HG13 4.00 445 &rst ixpk= 0, nxpk= 0, iat= 723, 730, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 78 ILE HB 78 ILE HG13 4.00 445 &rst ixpk= 0, nxpk= 0, iat=1012,1019, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, &end # # 12 ILE HB 12 ILE QD1 4.53 392 &rst ixpk= 0, nxpk= 0, iat= 145, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 154, 155, 156, &end # # 34 ILE HB 34 ILE QD1 4.53 392 &rst ixpk= 0, nxpk= 0, iat= 434, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 443, 444, 445, &end # # 56 ILE HB 56 ILE QD1 4.53 392 &rst ixpk= 0, nxpk= 0, iat= 723, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2= 732, 733, 734, &end # # 78 ILE HB 78 ILE QD1 4.53 392 &rst ixpk= 0, nxpk= 0, iat=1012, -1, r1= 1.30, r2= 1.80, r3= 4.53, r4= 5.03, igr2=1021,1022,1023, &end # # 12 ILE HB 13 ALA HN 4.18 379 &rst ixpk= 0, nxpk= 0, iat= 145, 160, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, &end # # 34 ILE HB 35 ALA HN 4.18 379 &rst ixpk= 0, nxpk= 0, iat= 434, 449, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, &end # # 56 ILE HB 57 ALA HN 4.18 379 &rst ixpk= 0, nxpk= 0, iat= 723, 738, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, &end # # 78 ILE HB 79 ALA HN 4.18 379 &rst ixpk= 0, nxpk= 0, iat=1012,1027, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, &end # # 12 ILE QG2 12 ILE HG12 4.03 418 &rst ixpk= 0, nxpk= 0, iat= -1, 151, r1= 1.30, r2= 1.80, r3= 4.03, r4= 4.53, igr1= 147, 148, 149, &end # # 34 ILE QG2 34 ILE HG12 4.03 418 &rst ixpk= 0, nxpk= 0, iat= -1, 440, r1= 1.30, r2= 1.80, r3= 4.03, r4= 4.53, igr1= 436, 437, 438, &end # # 56 ILE QG2 56 ILE HG12 4.03 418 &rst ixpk= 0, nxpk= 0, iat= -1, 729, r1= 1.30, r2= 1.80, r3= 4.03, r4= 4.53, igr1= 725, 726, 727, &end # # 78 ILE QG2 78 ILE HG12 4.03 418 &rst ixpk= 0, nxpk= 0, iat= -1,1018, r1= 1.30, r2= 1.80, r3= 4.03, r4= 4.53, igr1=1014,1015,1016, &end # # 12 ILE QG2 12 ILE HG13 4.03 418 &rst ixpk= 0, nxpk= 0, iat= -1, 152, r1= 1.30, r2= 1.80, r3= 4.03, r4= 4.53, igr1= 147, 148, 149, &end # # 34 ILE QG2 34 ILE HG13 4.03 418 &rst ixpk= 0, nxpk= 0, iat= -1, 441, r1= 1.30, r2= 1.80, r3= 4.03, r4= 4.53, igr1= 436, 437, 438, &end # # 56 ILE QG2 56 ILE HG13 4.03 418 &rst ixpk= 0, nxpk= 0, iat= -1, 730, r1= 1.30, r2= 1.80, r3= 4.03, r4= 4.53, igr1= 725, 726, 727, &end # # 78 ILE QG2 78 ILE HG13 4.03 418 &rst ixpk= 0, nxpk= 0, iat= -1,1019, r1= 1.30, r2= 1.80, r3= 4.03, r4= 4.53, igr1=1014,1015,1016, &end # # 12 ILE QG2 12 ILE QD1 5.06 397 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.06, r4= 5.56, igr1= 147, 148, 149, igr2= 154, 155, 156, &end # # 34 ILE QG2 34 ILE QD1 5.06 397 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.06, r4= 5.56, igr1= 436, 437, 438, igr2= 443, 444, 445, &end # # 56 ILE QG2 56 ILE QD1 5.06 397 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.06, r4= 5.56, igr1= 725, 726, 727, igr2= 732, 733, 734, &end # # 78 ILE QG2 78 ILE QD1 5.06 397 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.06, r4= 5.56, igr1=1014,1015,1016, igr2=1021,1022,1023, &end # # 12 ILE QG2 13 ALA HN 6.53 441 &rst ixpk= 0, nxpk= 0, iat= -1, 160, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 147, 148, 149, &end # # 34 ILE QG2 35 ALA HN 6.53 441 &rst ixpk= 0, nxpk= 0, iat= -1, 449, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 436, 437, 438, &end # # 56 ILE QG2 57 ALA HN 6.53 441 &rst ixpk= 0, nxpk= 0, iat= -1, 738, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 725, 726, 727, &end # # 78 ILE QG2 79 ALA HN 6.53 441 &rst ixpk= 0, nxpk= 0, iat= -1,1027, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1=1014,1015,1016, &end # # 12 ILE QG2 13 ALA HA 6.51 682 &rst ixpk= 0, nxpk= 0, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 6.51, r4= 7.01, igr1= 147, 148, 149, &end # # 34 ILE QG2 35 ALA HA 6.51 682 &rst ixpk= 0, nxpk= 0, iat= -1, 451, r1= 1.30, r2= 1.80, r3= 6.51, r4= 7.01, igr1= 436, 437, 438, &end # # 56 ILE QG2 57 ALA HA 6.51 682 &rst ixpk= 0, nxpk= 0, iat= -1, 740, r1= 1.30, r2= 1.80, r3= 6.51, r4= 7.01, igr1= 725, 726, 727, &end # # 78 ILE QG2 79 ALA HA 6.51 682 &rst ixpk= 0, nxpk= 0, iat= -1,1029, r1= 1.30, r2= 1.80, r3= 6.51, r4= 7.01, igr1=1014,1015,1016, &end # # 12 ILE QG2 16 ILE HN 6.41 433 &rst ixpk= 0, nxpk= 0, iat= -1, 199, r1= 1.30, r2= 1.80, r3= 6.41, r4= 6.91, igr1= 147, 148, 149, &end # # 34 ILE QG2 38 ILE HN 6.41 433 &rst ixpk= 0, nxpk= 0, iat= -1, 488, r1= 1.30, r2= 1.80, r3= 6.41, r4= 6.91, igr1= 436, 437, 438, &end # # 56 ILE QG2 60 ILE HN 6.41 433 &rst ixpk= 0, nxpk= 0, iat= -1, 777, r1= 1.30, r2= 1.80, r3= 6.41, r4= 6.91, igr1= 725, 726, 727, &end # # 78 ILE QG2 82 ILE HN 6.41 433 &rst ixpk= 0, nxpk= 0, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 6.41, r4= 6.91, igr1=1014,1015,1016, &end # # 12 ILE QG2 16 ILE HB 6.75 391 &rst ixpk= 0, nxpk= 0, iat= -1, 203, r1= 1.30, r2= 1.80, r3= 6.75, r4= 7.25, igr1= 147, 148, 149, &end # # 34 ILE QG2 38 ILE HB 6.75 391 &rst ixpk= 0, nxpk= 0, iat= -1, 492, r1= 1.30, r2= 1.80, r3= 6.75, r4= 7.25, igr1= 436, 437, 438, &end # # 56 ILE QG2 60 ILE HB 6.75 391 &rst ixpk= 0, nxpk= 0, iat= -1, 781, r1= 1.30, r2= 1.80, r3= 6.75, r4= 7.25, igr1= 725, 726, 727, &end # # 78 ILE QG2 82 ILE HB 6.75 391 &rst ixpk= 0, nxpk= 0, iat= -1,1070, r1= 1.30, r2= 1.80, r3= 6.75, r4= 7.25, igr1=1014,1015,1016, &end # # 12 ILE QG2 16 ILE QG2 7.86 404 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 147, 148, 149, igr2= 205, 206, 207, &end # # 34 ILE QG2 38 ILE QG2 7.86 404 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 436, 437, 438, igr2= 494, 495, 496, &end # # 56 ILE QG2 60 ILE QG2 7.86 404 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1= 725, 726, 727, igr2= 783, 784, 785, &end # # 78 ILE QG2 82 ILE QG2 7.86 404 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.86, r4= 8.36, igr1=1014,1015,1016, igr2=1072,1073,1074, &end # # 12 ILE QG2 15 ILE QG2 8.56 404 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.56, r4= 9.06, igr1= 147, 148, 149, igr2= 186, 187, 188, &end # # 34 ILE QG2 37 ILE QG2 8.56 404 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.56, r4= 9.06, igr1= 436, 437, 438, igr2= 475, 476, 477, &end # # 56 ILE QG2 59 ILE QG2 8.56 404 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.56, r4= 9.06, igr1= 725, 726, 727, igr2= 764, 765, 766, &end # # 78 ILE QG2 81 ILE QG2 8.56 404 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 8.56, r4= 9.06, igr1=1014,1015,1016, igr2=1053,1054,1055, &end # # 12 ILE QG2 16 ILE HG13 5.53 667 &rst ixpk= 0, nxpk= 0, iat= -1, 210, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr1= 147, 148, 149, &end # # 34 ILE QG2 38 ILE HG13 5.53 667 &rst ixpk= 0, nxpk= 0, iat= -1, 499, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr1= 436, 437, 438, &end # # 56 ILE QG2 60 ILE HG13 5.53 667 &rst ixpk= 0, nxpk= 0, iat= -1, 788, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr1= 725, 726, 727, &end # # 78 ILE QG2 82 ILE HG13 5.53 667 &rst ixpk= 0, nxpk= 0, iat= -1,1077, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr1=1014,1015,1016, &end # # 12 ILE HG12 12 ILE HG13 3.50 416 &rst ixpk= 0, nxpk= 0, iat= 151, 152, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 34 ILE HG12 34 ILE HG13 3.50 416 &rst ixpk= 0, nxpk= 0, iat= 440, 441, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 56 ILE HG12 56 ILE HG13 3.50 416 &rst ixpk= 0, nxpk= 0, iat= 729, 730, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 78 ILE HG12 78 ILE HG13 3.50 416 &rst ixpk= 0, nxpk= 0, iat=1018,1019, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 12 ILE HG12 12 ILE QD1 3.83 396 &rst ixpk= 0, nxpk= 0, iat= 151, -1, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, igr2= 154, 155, 156, &end # # 34 ILE HG12 34 ILE QD1 3.83 396 &rst ixpk= 0, nxpk= 0, iat= 440, -1, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, igr2= 443, 444, 445, &end # # 56 ILE HG12 56 ILE QD1 3.83 396 &rst ixpk= 0, nxpk= 0, iat= 729, -1, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, igr2= 732, 733, 734, &end # # 78 ILE HG12 78 ILE QD1 3.83 396 &rst ixpk= 0, nxpk= 0, iat=1018, -1, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, igr2=1021,1022,1023, &end # # 12 ILE HG12 13 ALA HN 7.50 442 &rst ixpk= 0, nxpk= 0, iat= 151, 160, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 34 ILE HG12 35 ALA HN 7.50 442 &rst ixpk= 0, nxpk= 0, iat= 440, 449, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 56 ILE HG12 57 ALA HN 7.50 442 &rst ixpk= 0, nxpk= 0, iat= 729, 738, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 78 ILE HG12 79 ALA HN 7.50 442 &rst ixpk= 0, nxpk= 0, iat=1018,1027, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 12 ILE HG13 12 ILE QD1 3.86 417 &rst ixpk= 0, nxpk= 0, iat= 152, -1, r1= 1.30, r2= 1.80, r3= 3.86, r4= 4.36, igr2= 154, 155, 156, &end # # 34 ILE HG13 34 ILE QD1 3.86 417 &rst ixpk= 0, nxpk= 0, iat= 441, -1, r1= 1.30, r2= 1.80, r3= 3.86, r4= 4.36, igr2= 443, 444, 445, &end # # 56 ILE HG13 56 ILE QD1 3.86 417 &rst ixpk= 0, nxpk= 0, iat= 730, -1, r1= 1.30, r2= 1.80, r3= 3.86, r4= 4.36, igr2= 732, 733, 734, &end # # 78 ILE HG13 78 ILE QD1 3.86 417 &rst ixpk= 0, nxpk= 0, iat=1019, -1, r1= 1.30, r2= 1.80, r3= 3.86, r4= 4.36, igr2=1021,1022,1023, &end # # 12 ILE HG13 13 ALA HN 7.99 380 &rst ixpk= 0, nxpk= 0, iat= 152, 160, r1= 1.30, r2= 1.80, r3= 7.99, r4= 8.49, &end # # 34 ILE HG13 35 ALA HN 7.99 380 &rst ixpk= 0, nxpk= 0, iat= 441, 449, r1= 1.30, r2= 1.80, r3= 7.99, r4= 8.49, &end # # 56 ILE HG13 57 ALA HN 7.99 380 &rst ixpk= 0, nxpk= 0, iat= 730, 738, r1= 1.30, r2= 1.80, r3= 7.99, r4= 8.49, &end # # 78 ILE HG13 79 ALA HN 7.99 380 &rst ixpk= 0, nxpk= 0, iat=1019,1027, r1= 1.30, r2= 1.80, r3= 7.99, r4= 8.49, &end # # 12 ILE HG13 15 ILE QD1 7.53 812 &rst ixpk= 0, nxpk= 0, iat= 152, -1, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr2= 193, 194, 195, &end # # 34 ILE HG13 37 ILE QD1 7.53 812 &rst ixpk= 0, nxpk= 0, iat= 441, -1, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr2= 482, 483, 484, &end # # 56 ILE HG13 59 ILE QD1 7.53 812 &rst ixpk= 0, nxpk= 0, iat= 730, -1, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr2= 771, 772, 773, &end # # 78 ILE HG13 81 ILE QD1 7.53 812 &rst ixpk= 0, nxpk= 0, iat=1019, -1, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr2=1060,1061,1062, &end # # 12 ILE QD1 13 ALA HN 7.53 440 &rst ixpk= 0, nxpk= 0, iat= -1, 160, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 154, 155, 156, &end # # 34 ILE QD1 35 ALA HN 7.53 440 &rst ixpk= 0, nxpk= 0, iat= -1, 449, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 443, 444, 445, &end # # 56 ILE QD1 57 ALA HN 7.53 440 &rst ixpk= 0, nxpk= 0, iat= -1, 738, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 732, 733, 734, &end # # 78 ILE QD1 79 ALA HN 7.53 440 &rst ixpk= 0, nxpk= 0, iat= -1,1027, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1=1021,1022,1023, &end # # 12 ILE QD1 13 ALA HA 7.03 431 &rst ixpk= 0, nxpk= 0, iat= -1, 162, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1= 154, 155, 156, &end # # 34 ILE QD1 35 ALA HA 7.03 431 &rst ixpk= 0, nxpk= 0, iat= -1, 451, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1= 443, 444, 445, &end # # 56 ILE QD1 57 ALA HA 7.03 431 &rst ixpk= 0, nxpk= 0, iat= -1, 740, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1= 732, 733, 734, &end # # 78 ILE QD1 79 ALA HA 7.03 431 &rst ixpk= 0, nxpk= 0, iat= -1,1029, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1=1021,1022,1023, &end # # 12 ILE QD1 11 ALA QB 7.56 413 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 154, 155, 156, igr2= 135, 136, 137, &end # # 34 ILE QD1 33 ALA QB 7.56 413 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 443, 444, 445, igr2= 424, 425, 426, &end # # 56 ILE QD1 55 ALA QB 7.56 413 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 732, 733, 734, igr2= 713, 714, 715, &end # # 78 ILE QD1 77 ALA QB 7.56 413 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1021,1022,1023, igr2=1002,1003,1004, &end # # 12 ILE QD1 16 ILE HN 7.21 432 &rst ixpk= 0, nxpk= 0, iat= -1, 199, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 154, 155, 156, &end # # 34 ILE QD1 38 ILE HN 7.21 432 &rst ixpk= 0, nxpk= 0, iat= -1, 488, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 443, 444, 445, &end # # 56 ILE QD1 60 ILE HN 7.21 432 &rst ixpk= 0, nxpk= 0, iat= -1, 777, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1= 732, 733, 734, &end # # 78 ILE QD1 82 ILE HN 7.21 432 &rst ixpk= 0, nxpk= 0, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 7.21, r4= 7.71, igr1=1021,1022,1023, &end # # 12 ILE QD1 16 ILE QG2 6.50 403 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, igr1= 154, 155, 156, igr2= 205, 206, 207, &end # # 34 ILE QD1 38 ILE QG2 6.50 403 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, igr1= 443, 444, 445, igr2= 494, 495, 496, &end # # 56 ILE QD1 60 ILE QG2 6.50 403 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, igr1= 732, 733, 734, igr2= 783, 784, 785, &end # # 78 ILE QD1 82 ILE QG2 6.50 403 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, igr1=1021,1022,1023, igr2=1072,1073,1074, &end # # 13 ALA HN 13 ALA HA 4.01 4 &rst ixpk= 0, nxpk= 0, iat= 160, 162, r1= 1.30, r2= 1.80, r3= 4.01, r4= 4.51, &end # # 35 ALA HN 35 ALA HA 4.01 4 &rst ixpk= 0, nxpk= 0, iat= 449, 451, r1= 1.30, r2= 1.80, r3= 4.01, r4= 4.51, &end # # 57 ALA HN 57 ALA HA 4.01 4 &rst ixpk= 0, nxpk= 0, iat= 738, 740, r1= 1.30, r2= 1.80, r3= 4.01, r4= 4.51, &end # # 79 ALA HN 79 ALA HA 4.01 4 &rst ixpk= 0, nxpk= 0, iat=1027,1029, r1= 1.30, r2= 1.80, r3= 4.01, r4= 4.51, &end # # 13 ALA HN 13 ALA QB 3.77 2 &rst ixpk= 0, nxpk= 0, iat= 160, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 164, 165, 166, &end # # 35 ALA HN 35 ALA QB 3.77 2 &rst ixpk= 0, nxpk= 0, iat= 449, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 453, 454, 455, &end # # 57 ALA HN 57 ALA QB 3.77 2 &rst ixpk= 0, nxpk= 0, iat= 738, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2= 742, 743, 744, &end # # 79 ALA HN 79 ALA QB 3.77 2 &rst ixpk= 0, nxpk= 0, iat=1027, -1, r1= 1.30, r2= 1.80, r3= 3.77, r4= 4.27, igr2=1031,1032,1033, &end # # 13 ALA HN 14 ALA HN 3.27 15 &rst ixpk= 0, nxpk= 0, iat= 160, 170, r1= 1.30, r2= 1.80, r3= 3.27, r4= 3.77, &end # # 35 ALA HN 36 ALA HN 3.27 15 &rst ixpk= 0, nxpk= 0, iat= 449, 459, r1= 1.30, r2= 1.80, r3= 3.27, r4= 3.77, &end # # 57 ALA HN 58 ALA HN 3.27 15 &rst ixpk= 0, nxpk= 0, iat= 738, 748, r1= 1.30, r2= 1.80, r3= 3.27, r4= 3.77, &end # # 79 ALA HN 80 ALA HN 3.27 15 &rst ixpk= 0, nxpk= 0, iat=1027,1037, r1= 1.30, r2= 1.80, r3= 3.27, r4= 3.77, &end # # 13 ALA HN 14 ALA HA 5.64 625 &rst ixpk= 0, nxpk= 0, iat= 160, 172, r1= 1.30, r2= 1.80, r3= 5.64, r4= 6.14, &end # # 35 ALA HN 36 ALA HA 5.64 625 &rst ixpk= 0, nxpk= 0, iat= 449, 461, r1= 1.30, r2= 1.80, r3= 5.64, r4= 6.14, &end # # 57 ALA HN 58 ALA HA 5.64 625 &rst ixpk= 0, nxpk= 0, iat= 738, 750, r1= 1.30, r2= 1.80, r3= 5.64, r4= 6.14, &end # # 79 ALA HN 80 ALA HA 5.64 625 &rst ixpk= 0, nxpk= 0, iat=1027,1039, r1= 1.30, r2= 1.80, r3= 5.64, r4= 6.14, &end # # 13 ALA HN 11 ALA HA 6.04 625 &rst ixpk= 0, nxpk= 0, iat= 160, 133, r1= 1.30, r2= 1.80, r3= 6.04, r4= 6.54, &end # # 35 ALA HN 33 ALA HA 6.04 625 &rst ixpk= 0, nxpk= 0, iat= 449, 422, r1= 1.30, r2= 1.80, r3= 6.04, r4= 6.54, &end # # 57 ALA HN 55 ALA HA 6.04 625 &rst ixpk= 0, nxpk= 0, iat= 738, 711, r1= 1.30, r2= 1.80, r3= 6.04, r4= 6.54, &end # # 79 ALA HN 77 ALA HA 6.04 625 &rst ixpk= 0, nxpk= 0, iat=1027,1000, r1= 1.30, r2= 1.80, r3= 6.04, r4= 6.54, &end # # 13 ALA HN 16 ILE QG2 6.69 378 &rst ixpk= 0, nxpk= 0, iat= 160, -1, r1= 1.30, r2= 1.80, r3= 6.69, r4= 7.19, igr2= 205, 206, 207, &end # # 35 ALA HN 38 ILE QG2 6.69 378 &rst ixpk= 0, nxpk= 0, iat= 449, -1, r1= 1.30, r2= 1.80, r3= 6.69, r4= 7.19, igr2= 494, 495, 496, &end # # 57 ALA HN 60 ILE QG2 6.69 378 &rst ixpk= 0, nxpk= 0, iat= 738, -1, r1= 1.30, r2= 1.80, r3= 6.69, r4= 7.19, igr2= 783, 784, 785, &end # # 79 ALA HN 82 ILE QG2 6.69 378 &rst ixpk= 0, nxpk= 0, iat=1027, -1, r1= 1.30, r2= 1.80, r3= 6.69, r4= 7.19, igr2=1072,1073,1074, &end # # 13 ALA HN 16 ILE QD1 6.03 632 &rst ixpk= 0, nxpk= 0, iat= 160, -1, r1= 1.30, r2= 1.80, r3= 6.03, r4= 6.53, igr2= 212, 213, 214, &end # # 35 ALA HN 38 ILE QD1 6.03 632 &rst ixpk= 0, nxpk= 0, iat= 449, -1, r1= 1.30, r2= 1.80, r3= 6.03, r4= 6.53, igr2= 501, 502, 503, &end # # 57 ALA HN 60 ILE QD1 6.03 632 &rst ixpk= 0, nxpk= 0, iat= 738, -1, r1= 1.30, r2= 1.80, r3= 6.03, r4= 6.53, igr2= 790, 791, 792, &end # # 79 ALA HN 82 ILE QD1 6.03 632 &rst ixpk= 0, nxpk= 0, iat=1027, -1, r1= 1.30, r2= 1.80, r3= 6.03, r4= 6.53, igr2=1079,1080,1081, &end # # 13 ALA HA 13 ALA QB 3.43 3 &rst ixpk= 0, nxpk= 0, iat= 162, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 164, 165, 166, &end # # 35 ALA HA 35 ALA QB 3.43 3 &rst ixpk= 0, nxpk= 0, iat= 451, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 453, 454, 455, &end # # 57 ALA HA 57 ALA QB 3.43 3 &rst ixpk= 0, nxpk= 0, iat= 740, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 742, 743, 744, &end # # 79 ALA HA 79 ALA QB 3.43 3 &rst ixpk= 0, nxpk= 0, iat=1029, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2=1031,1032,1033, &end # # 13 ALA HA 14 ALA HN 6.08 14 &rst ixpk= 0, nxpk= 0, iat= 162, 170, r1= 1.30, r2= 1.80, r3= 6.08, r4= 6.58, &end # # 35 ALA HA 36 ALA HN 6.08 14 &rst ixpk= 0, nxpk= 0, iat= 451, 459, r1= 1.30, r2= 1.80, r3= 6.08, r4= 6.58, &end # # 57 ALA HA 58 ALA HN 6.08 14 &rst ixpk= 0, nxpk= 0, iat= 740, 748, r1= 1.30, r2= 1.80, r3= 6.08, r4= 6.58, &end # # 79 ALA HA 80 ALA HN 6.08 14 &rst ixpk= 0, nxpk= 0, iat=1029,1037, r1= 1.30, r2= 1.80, r3= 6.08, r4= 6.58, &end # # 13 ALA HA 15 ILE HN 8.11 495 &rst ixpk= 0, nxpk= 0, iat= 162, 180, r1= 1.30, r2= 1.80, r3= 8.11, r4= 8.61, &end # # 35 ALA HA 37 ILE HN 8.11 495 &rst ixpk= 0, nxpk= 0, iat= 451, 469, r1= 1.30, r2= 1.80, r3= 8.11, r4= 8.61, &end # # 57 ALA HA 59 ILE HN 8.11 495 &rst ixpk= 0, nxpk= 0, iat= 740, 758, r1= 1.30, r2= 1.80, r3= 8.11, r4= 8.61, &end # # 79 ALA HA 81 ILE HN 8.11 495 &rst ixpk= 0, nxpk= 0, iat=1029,1047, r1= 1.30, r2= 1.80, r3= 8.11, r4= 8.61, &end # # 13 ALA HA 16 ILE HN 4.79 290 &rst ixpk= 0, nxpk= 0, iat= 162, 199, r1= 1.30, r2= 1.80, r3= 4.79, r4= 5.29, &end # # 35 ALA HA 38 ILE HN 4.79 290 &rst ixpk= 0, nxpk= 0, iat= 451, 488, r1= 1.30, r2= 1.80, r3= 4.79, r4= 5.29, &end # # 57 ALA HA 60 ILE HN 4.79 290 &rst ixpk= 0, nxpk= 0, iat= 740, 777, r1= 1.30, r2= 1.80, r3= 4.79, r4= 5.29, &end # # 79 ALA HA 82 ILE HN 4.79 290 &rst ixpk= 0, nxpk= 0, iat=1029,1066, r1= 1.30, r2= 1.80, r3= 4.79, r4= 5.29, &end # # 13 ALA HA 16 ILE HB 3.53 362 &rst ixpk= 0, nxpk= 0, iat= 162, 203, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, &end # # 35 ALA HA 38 ILE HB 3.53 362 &rst ixpk= 0, nxpk= 0, iat= 451, 492, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, &end # # 57 ALA HA 60 ILE HB 3.53 362 &rst ixpk= 0, nxpk= 0, iat= 740, 781, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, &end # # 79 ALA HA 82 ILE HB 3.53 362 &rst ixpk= 0, nxpk= 0, iat=1029,1070, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, &end # # 13 ALA HA 16 ILE QG2 4.08 349 &rst ixpk= 0, nxpk= 0, iat= 162, -1, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, igr2= 205, 206, 207, &end # # 35 ALA HA 38 ILE QG2 4.08 349 &rst ixpk= 0, nxpk= 0, iat= 451, -1, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, igr2= 494, 495, 496, &end # # 57 ALA HA 60 ILE QG2 4.08 349 &rst ixpk= 0, nxpk= 0, iat= 740, -1, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, igr2= 783, 784, 785, &end # # 79 ALA HA 82 ILE QG2 4.08 349 &rst ixpk= 0, nxpk= 0, iat=1029, -1, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, igr2=1072,1073,1074, &end # # 13 ALA HA 82 ILE QG2 6.08 349 &rst ixpk= 0, nxpk= 0, iat= 162, -1, r1= 1.30, r2= 1.80, r3= 6.08, r4= 6.58, igr2=1072,1073,1074, &end # # 35 ALA HA 60 ILE QG2 6.08 349 &rst ixpk= 0, nxpk= 0, iat= 451, -1, r1= 1.30, r2= 1.80, r3= 6.08, r4= 6.58, igr2= 783, 784, 785, &end # # 57 ALA HA 38 ILE QG2 6.08 349 &rst ixpk= 0, nxpk= 0, iat= 740, -1, r1= 1.30, r2= 1.80, r3= 6.08, r4= 6.58, igr2= 494, 495, 496, &end # # 79 ALA HA 16 ILE QG2 6.08 349 &rst ixpk= 0, nxpk= 0, iat=1029, -1, r1= 1.30, r2= 1.80, r3= 6.08, r4= 6.58, igr2= 205, 206, 207, &end # # 13 ALA HA 16 ILE HG13 5.00 656 &rst ixpk= 0, nxpk= 0, iat= 162, 210, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 35 ALA HA 38 ILE HG13 5.00 656 &rst ixpk= 0, nxpk= 0, iat= 451, 499, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 57 ALA HA 60 ILE HG13 5.00 656 &rst ixpk= 0, nxpk= 0, iat= 740, 788, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 79 ALA HA 82 ILE HG13 5.00 656 &rst ixpk= 0, nxpk= 0, iat=1029,1077, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 13 ALA HA 16 ILE HG12 5.50 350 &rst ixpk= 0, nxpk= 0, iat= 162, 209, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 35 ALA HA 38 ILE HG12 5.50 350 &rst ixpk= 0, nxpk= 0, iat= 451, 498, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 57 ALA HA 60 ILE HG12 5.50 350 &rst ixpk= 0, nxpk= 0, iat= 740, 787, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 79 ALA HA 82 ILE HG12 5.50 350 &rst ixpk= 0, nxpk= 0, iat=1029,1076, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 13 ALA HA 16 ILE QD1 4.57 312 &rst ixpk= 0, nxpk= 0, iat= 162, -1, r1= 1.30, r2= 1.80, r3= 4.57, r4= 5.07, igr2= 212, 213, 214, &end # # 35 ALA HA 38 ILE QD1 4.57 312 &rst ixpk= 0, nxpk= 0, iat= 451, -1, r1= 1.30, r2= 1.80, r3= 4.57, r4= 5.07, igr2= 501, 502, 503, &end # # 57 ALA HA 60 ILE QD1 4.57 312 &rst ixpk= 0, nxpk= 0, iat= 740, -1, r1= 1.30, r2= 1.80, r3= 4.57, r4= 5.07, igr2= 790, 791, 792, &end # # 79 ALA HA 82 ILE QD1 4.57 312 &rst ixpk= 0, nxpk= 0, iat=1029, -1, r1= 1.30, r2= 1.80, r3= 4.57, r4= 5.07, igr2=1079,1080,1081, &end # # 13 ALA HA 17 LYS HN 5.58 684 &rst ixpk= 0, nxpk= 0, iat= 162, 218, r1= 1.30, r2= 1.80, r3= 5.58, r4= 6.08, &end # # 35 ALA HA 39 LYS HN 5.58 684 &rst ixpk= 0, nxpk= 0, iat= 451, 507, r1= 1.30, r2= 1.80, r3= 5.58, r4= 6.08, &end # # 57 ALA HA 61 LYS HN 5.58 684 &rst ixpk= 0, nxpk= 0, iat= 740, 796, r1= 1.30, r2= 1.80, r3= 5.58, r4= 6.08, &end # # 79 ALA HA 83 LYS HN 5.58 684 &rst ixpk= 0, nxpk= 0, iat=1029,1085, r1= 1.30, r2= 1.80, r3= 5.58, r4= 6.08, &end # # 13 ALA QB 16 ILE HN 7.53 809 &rst ixpk= 0, nxpk= 0, iat= -1, 199, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 164, 165, 166, &end # # 35 ALA QB 38 ILE HN 7.53 809 &rst ixpk= 0, nxpk= 0, iat= -1, 488, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 453, 454, 455, &end # # 57 ALA QB 60 ILE HN 7.53 809 &rst ixpk= 0, nxpk= 0, iat= -1, 777, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 742, 743, 744, &end # # 79 ALA QB 82 ILE HN 7.53 809 &rst ixpk= 0, nxpk= 0, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1=1031,1032,1033, &end # # 13 ALA QB 16 ILE HB 5.23 322 &rst ixpk= 0, nxpk= 0, iat= -1, 203, r1= 1.30, r2= 1.80, r3= 5.23, r4= 5.73, igr1= 164, 165, 166, &end # # 35 ALA QB 38 ILE HB 5.23 322 &rst ixpk= 0, nxpk= 0, iat= -1, 492, r1= 1.30, r2= 1.80, r3= 5.23, r4= 5.73, igr1= 453, 454, 455, &end # # 57 ALA QB 60 ILE HB 5.23 322 &rst ixpk= 0, nxpk= 0, iat= -1, 781, r1= 1.30, r2= 1.80, r3= 5.23, r4= 5.73, igr1= 742, 743, 744, &end # # 79 ALA QB 82 ILE HB 5.23 322 &rst ixpk= 0, nxpk= 0, iat= -1,1070, r1= 1.30, r2= 1.80, r3= 5.23, r4= 5.73, igr1=1031,1032,1033, &end # # 13 ALA QB 82 ILE QG2 6.98 330 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.98, r4= 7.48, igr1= 164, 165, 166, igr2=1072,1073,1074, &end # # 35 ALA QB 60 ILE QG2 6.98 330 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.98, r4= 7.48, igr1= 453, 454, 455, igr2= 783, 784, 785, &end # # 57 ALA QB 38 ILE QG2 6.98 330 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.98, r4= 7.48, igr1= 742, 743, 744, igr2= 494, 495, 496, &end # # 79 ALA QB 16 ILE QG2 6.98 330 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.98, r4= 7.48, igr1=1031,1032,1033, igr2= 205, 206, 207, &end # # 13 ALA QB 16 ILE QD1 6.72 332 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.72, r4= 7.22, igr1= 164, 165, 166, igr2= 212, 213, 214, &end # # 35 ALA QB 38 ILE QD1 6.72 332 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.72, r4= 7.22, igr1= 453, 454, 455, igr2= 501, 502, 503, &end # # 57 ALA QB 60 ILE QD1 6.72 332 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.72, r4= 7.22, igr1= 742, 743, 744, igr2= 790, 791, 792, &end # # 79 ALA QB 82 ILE QD1 6.72 332 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.72, r4= 7.22, igr1=1031,1032,1033, igr2=1079,1080,1081, &end # # 14 ALA HN 14 ALA HA 3.80 9 &rst ixpk= 0, nxpk= 0, iat= 170, 172, r1= 1.30, r2= 1.80, r3= 3.80, r4= 4.30, &end # # 36 ALA HN 36 ALA HA 3.80 9 &rst ixpk= 0, nxpk= 0, iat= 459, 461, r1= 1.30, r2= 1.80, r3= 3.80, r4= 4.30, &end # # 58 ALA HN 58 ALA HA 3.80 9 &rst ixpk= 0, nxpk= 0, iat= 748, 750, r1= 1.30, r2= 1.80, r3= 3.80, r4= 4.30, &end # # 80 ALA HN 80 ALA HA 3.80 9 &rst ixpk= 0, nxpk= 0, iat=1037,1039, r1= 1.30, r2= 1.80, r3= 3.80, r4= 4.30, &end # # 14 ALA HN 14 ALA QB 3.53 8 &rst ixpk= 0, nxpk= 0, iat= 170, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 174, 175, 176, &end # # 36 ALA HN 36 ALA QB 3.53 8 &rst ixpk= 0, nxpk= 0, iat= 459, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 463, 464, 465, &end # # 58 ALA HN 58 ALA QB 3.53 8 &rst ixpk= 0, nxpk= 0, iat= 748, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 752, 753, 754, &end # # 80 ALA HN 80 ALA QB 3.53 8 &rst ixpk= 0, nxpk= 0, iat=1037, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2=1041,1042,1043, &end # # 14 ALA HN 15 ILE HN 4.27 17 &rst ixpk= 0, nxpk= 0, iat= 170, 180, r1= 1.30, r2= 1.80, r3= 4.27, r4= 4.77, &end # # 36 ALA HN 37 ILE HN 4.27 17 &rst ixpk= 0, nxpk= 0, iat= 459, 469, r1= 1.30, r2= 1.80, r3= 4.27, r4= 4.77, &end # # 58 ALA HN 59 ILE HN 4.27 17 &rst ixpk= 0, nxpk= 0, iat= 748, 758, r1= 1.30, r2= 1.80, r3= 4.27, r4= 4.77, &end # # 80 ALA HN 81 ILE HN 4.27 17 &rst ixpk= 0, nxpk= 0, iat=1037,1047, r1= 1.30, r2= 1.80, r3= 4.27, r4= 4.77, &end # # 14 ALA HN 15 ILE HB 6.95 490 &rst ixpk= 0, nxpk= 0, iat= 170, 184, r1= 1.30, r2= 1.80, r3= 6.95, r4= 7.45, &end # # 36 ALA HN 37 ILE HB 6.95 490 &rst ixpk= 0, nxpk= 0, iat= 459, 473, r1= 1.30, r2= 1.80, r3= 6.95, r4= 7.45, &end # # 58 ALA HN 59 ILE HB 6.95 490 &rst ixpk= 0, nxpk= 0, iat= 748, 762, r1= 1.30, r2= 1.80, r3= 6.95, r4= 7.45, &end # # 80 ALA HN 81 ILE HB 6.95 490 &rst ixpk= 0, nxpk= 0, iat=1037,1051, r1= 1.30, r2= 1.80, r3= 6.95, r4= 7.45, &end # # 14 ALA HN 16 ILE HN 6.64 20 &rst ixpk= 0, nxpk= 0, iat= 170, 199, r1= 1.30, r2= 1.80, r3= 6.64, r4= 7.14, &end # # 36 ALA HN 38 ILE HN 6.64 20 &rst ixpk= 0, nxpk= 0, iat= 459, 488, r1= 1.30, r2= 1.80, r3= 6.64, r4= 7.14, &end # # 58 ALA HN 60 ILE HN 6.64 20 &rst ixpk= 0, nxpk= 0, iat= 748, 777, r1= 1.30, r2= 1.80, r3= 6.64, r4= 7.14, &end # # 80 ALA HN 82 ILE HN 6.64 20 &rst ixpk= 0, nxpk= 0, iat=1037,1066, r1= 1.30, r2= 1.80, r3= 6.64, r4= 7.14, &end # # 14 ALA HN 17 LYS HB3 7.83 681 &rst ixpk= 0, nxpk= 0, iat= 170, 223, r1= 1.30, r2= 1.80, r3= 7.83, r4= 8.33, &end # # 36 ALA HN 39 LYS HB3 7.83 681 &rst ixpk= 0, nxpk= 0, iat= 459, 512, r1= 1.30, r2= 1.80, r3= 7.83, r4= 8.33, &end # # 58 ALA HN 61 LYS HB3 7.83 681 &rst ixpk= 0, nxpk= 0, iat= 748, 801, r1= 1.30, r2= 1.80, r3= 7.83, r4= 8.33, &end # # 80 ALA HN 83 LYS HB3 7.83 681 &rst ixpk= 0, nxpk= 0, iat=1037,1090, r1= 1.30, r2= 1.80, r3= 7.83, r4= 8.33, &end # # 14 ALA HA 14 ALA QB 3.43 11 &rst ixpk= 0, nxpk= 0, iat= 172, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 174, 175, 176, &end # # 36 ALA HA 36 ALA QB 3.43 11 &rst ixpk= 0, nxpk= 0, iat= 461, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 463, 464, 465, &end # # 58 ALA HA 58 ALA QB 3.43 11 &rst ixpk= 0, nxpk= 0, iat= 750, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 752, 753, 754, &end # # 80 ALA HA 80 ALA QB 3.43 11 &rst ixpk= 0, nxpk= 0, iat=1039, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2=1041,1042,1043, &end # # 14 ALA HA 15 ILE HN 6.07 638 &rst ixpk= 0, nxpk= 0, iat= 172, 180, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, &end # # 36 ALA HA 37 ILE HN 6.07 638 &rst ixpk= 0, nxpk= 0, iat= 461, 469, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, &end # # 58 ALA HA 59 ILE HN 6.07 638 &rst ixpk= 0, nxpk= 0, iat= 750, 758, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, &end # # 80 ALA HA 81 ILE HN 6.07 638 &rst ixpk= 0, nxpk= 0, iat=1039,1047, r1= 1.30, r2= 1.80, r3= 6.07, r4= 6.57, &end # # 14 ALA HA 15 ILE QD1 6.52 539 &rst ixpk= 0, nxpk= 0, iat= 172, -1, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr2= 193, 194, 195, &end # # 36 ALA HA 37 ILE QD1 6.52 539 &rst ixpk= 0, nxpk= 0, iat= 461, -1, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr2= 482, 483, 484, &end # # 58 ALA HA 59 ILE QD1 6.52 539 &rst ixpk= 0, nxpk= 0, iat= 750, -1, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr2= 771, 772, 773, &end # # 80 ALA HA 81 ILE QD1 6.52 539 &rst ixpk= 0, nxpk= 0, iat=1039, -1, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, igr2=1060,1061,1062, &end # # 14 ALA HA 16 ILE HN 6.92 683 &rst ixpk= 0, nxpk= 0, iat= 172, 199, r1= 1.30, r2= 1.80, r3= 6.92, r4= 7.42, &end # # 36 ALA HA 38 ILE HN 6.92 683 &rst ixpk= 0, nxpk= 0, iat= 461, 488, r1= 1.30, r2= 1.80, r3= 6.92, r4= 7.42, &end # # 58 ALA HA 60 ILE HN 6.92 683 &rst ixpk= 0, nxpk= 0, iat= 750, 777, r1= 1.30, r2= 1.80, r3= 6.92, r4= 7.42, &end # # 80 ALA HA 82 ILE HN 6.92 683 &rst ixpk= 0, nxpk= 0, iat=1039,1066, r1= 1.30, r2= 1.80, r3= 6.92, r4= 7.42, &end # # 14 ALA HA 17 LYS HN 4.65 673 &rst ixpk= 0, nxpk= 0, iat= 172, 218, r1= 1.30, r2= 1.80, r3= 4.65, r4= 5.15, &end # # 36 ALA HA 39 LYS HN 4.65 673 &rst ixpk= 0, nxpk= 0, iat= 461, 507, r1= 1.30, r2= 1.80, r3= 4.65, r4= 5.15, &end # # 58 ALA HA 61 LYS HN 4.65 673 &rst ixpk= 0, nxpk= 0, iat= 750, 796, r1= 1.30, r2= 1.80, r3= 4.65, r4= 5.15, &end # # 80 ALA HA 83 LYS HN 4.65 673 &rst ixpk= 0, nxpk= 0, iat=1039,1085, r1= 1.30, r2= 1.80, r3= 4.65, r4= 5.15, &end # # 14 ALA HA 17 LYS HB2 6.01 634 &rst ixpk= 0, nxpk= 0, iat= 172, 222, r1= 1.30, r2= 1.80, r3= 6.01, r4= 6.51, &end # # 36 ALA HA 39 LYS HB2 6.01 634 &rst ixpk= 0, nxpk= 0, iat= 461, 511, r1= 1.30, r2= 1.80, r3= 6.01, r4= 6.51, &end # # 58 ALA HA 61 LYS HB2 6.01 634 &rst ixpk= 0, nxpk= 0, iat= 750, 800, r1= 1.30, r2= 1.80, r3= 6.01, r4= 6.51, &end # # 80 ALA HA 83 LYS HB2 6.01 634 &rst ixpk= 0, nxpk= 0, iat=1039,1089, r1= 1.30, r2= 1.80, r3= 6.01, r4= 6.51, &end # # 14 ALA HA 18 ALA HN 5.50 649 &rst ixpk= 0, nxpk= 0, iat= 172, 240, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 36 ALA HA 40 ALA HN 5.50 649 &rst ixpk= 0, nxpk= 0, iat= 461, 529, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 58 ALA HA 62 ALA HN 5.50 649 &rst ixpk= 0, nxpk= 0, iat= 750, 818, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 80 ALA HA 84 ALA HN 5.50 649 &rst ixpk= 0, nxpk= 0, iat=1039,1107, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 14 ALA QB 15 ILE HN 5.26 486 &rst ixpk= 0, nxpk= 0, iat= -1, 180, r1= 1.30, r2= 1.80, r3= 5.26, r4= 5.76, igr1= 174, 175, 176, &end # # 36 ALA QB 37 ILE HN 5.26 486 &rst ixpk= 0, nxpk= 0, iat= -1, 469, r1= 1.30, r2= 1.80, r3= 5.26, r4= 5.76, igr1= 463, 464, 465, &end # # 58 ALA QB 59 ILE HN 5.26 486 &rst ixpk= 0, nxpk= 0, iat= -1, 758, r1= 1.30, r2= 1.80, r3= 5.26, r4= 5.76, igr1= 752, 753, 754, &end # # 80 ALA QB 81 ILE HN 5.26 486 &rst ixpk= 0, nxpk= 0, iat= -1,1047, r1= 1.30, r2= 1.80, r3= 5.26, r4= 5.76, igr1=1041,1042,1043, &end # # 14 ALA QB 15 ILE HA 6.53 536 &rst ixpk= 0, nxpk= 0, iat= -1, 182, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 174, 175, 176, &end # # 36 ALA QB 37 ILE HA 6.53 536 &rst ixpk= 0, nxpk= 0, iat= -1, 471, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 463, 464, 465, &end # # 58 ALA QB 59 ILE HA 6.53 536 &rst ixpk= 0, nxpk= 0, iat= -1, 760, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 752, 753, 754, &end # # 80 ALA QB 81 ILE HA 6.53 536 &rst ixpk= 0, nxpk= 0, iat= -1,1049, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1=1041,1042,1043, &end # # 14 ALA QB 15 ILE HB 6.53 543 &rst ixpk= 0, nxpk= 0, iat= -1, 184, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 174, 175, 176, &end # # 36 ALA QB 37 ILE HB 6.53 543 &rst ixpk= 0, nxpk= 0, iat= -1, 473, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 463, 464, 465, &end # # 58 ALA QB 59 ILE HB 6.53 543 &rst ixpk= 0, nxpk= 0, iat= -1, 762, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 752, 753, 754, &end # # 80 ALA QB 81 ILE HB 6.53 543 &rst ixpk= 0, nxpk= 0, iat= -1,1051, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1=1041,1042,1043, &end # # 14 ALA QB 15 ILE QG2 7.56 525 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 174, 175, 176, igr2= 186, 187, 188, &end # # 36 ALA QB 37 ILE QG2 7.56 525 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 463, 464, 465, igr2= 475, 476, 477, &end # # 58 ALA QB 59 ILE QG2 7.56 525 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1= 752, 753, 754, igr2= 764, 765, 766, &end # # 80 ALA QB 81 ILE QG2 7.56 525 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, igr1=1041,1042,1043, igr2=1053,1054,1055, &end # # 14 ALA QB 15 ILE QD1 5.82 524 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.82, r4= 6.32, igr1= 174, 175, 176, igr2= 193, 194, 195, &end # # 36 ALA QB 37 ILE QD1 5.82 524 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.82, r4= 6.32, igr1= 463, 464, 465, igr2= 482, 483, 484, &end # # 58 ALA QB 59 ILE QD1 5.82 524 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.82, r4= 6.32, igr1= 752, 753, 754, igr2= 771, 772, 773, &end # # 80 ALA QB 81 ILE QD1 5.82 524 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.82, r4= 6.32, igr1=1041,1042,1043, igr2=1060,1061,1062, &end # # 14 ALA QB 16 ILE HN 6.53 293 &rst ixpk= 0, nxpk= 0, iat= -1, 199, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 174, 175, 176, &end # # 36 ALA QB 38 ILE HN 6.53 293 &rst ixpk= 0, nxpk= 0, iat= -1, 488, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 463, 464, 465, &end # # 58 ALA QB 60 ILE HN 6.53 293 &rst ixpk= 0, nxpk= 0, iat= -1, 777, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 752, 753, 754, &end # # 80 ALA QB 82 ILE HN 6.53 293 &rst ixpk= 0, nxpk= 0, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1=1041,1042,1043, &end # # 14 ALA QB 18 ALA HN 7.03 800 &rst ixpk= 0, nxpk= 0, iat= -1, 240, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1= 174, 175, 176, &end # # 36 ALA QB 40 ALA HN 7.03 800 &rst ixpk= 0, nxpk= 0, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1= 463, 464, 465, &end # # 58 ALA QB 62 ALA HN 7.03 800 &rst ixpk= 0, nxpk= 0, iat= -1, 818, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1= 752, 753, 754, &end # # 80 ALA QB 84 ALA HN 7.03 800 &rst ixpk= 0, nxpk= 0, iat= -1,1107, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1=1041,1042,1043, &end # # 15 ILE HN 15 ILE HA 5.50 496 &rst ixpk= 0, nxpk= 0, iat= 180, 182, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 37 ILE HN 37 ILE HA 5.50 496 &rst ixpk= 0, nxpk= 0, iat= 469, 471, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 59 ILE HN 59 ILE HA 5.50 496 &rst ixpk= 0, nxpk= 0, iat= 758, 760, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 81 ILE HN 81 ILE HA 5.50 496 &rst ixpk= 0, nxpk= 0, iat=1047,1049, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 ILE HN 15 ILE HB 3.83 499 &rst ixpk= 0, nxpk= 0, iat= 180, 184, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, &end # # 37 ILE HN 37 ILE HB 3.83 499 &rst ixpk= 0, nxpk= 0, iat= 469, 473, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, &end # # 59 ILE HN 59 ILE HB 3.83 499 &rst ixpk= 0, nxpk= 0, iat= 758, 762, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, &end # # 81 ILE HN 81 ILE HB 3.83 499 &rst ixpk= 0, nxpk= 0, iat=1047,1051, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, &end # # 15 ILE HN 15 ILE QG2 6.53 505 &rst ixpk= 0, nxpk= 0, iat= 180, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2= 186, 187, 188, &end # # 37 ILE HN 37 ILE QG2 6.53 505 &rst ixpk= 0, nxpk= 0, iat= 469, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2= 475, 476, 477, &end # # 59 ILE HN 59 ILE QG2 6.53 505 &rst ixpk= 0, nxpk= 0, iat= 758, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2= 764, 765, 766, &end # # 81 ILE HN 81 ILE QG2 6.53 505 &rst ixpk= 0, nxpk= 0, iat=1047, -1, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr2=1053,1054,1055, &end # # 15 ILE HN 15 ILE HG13 4.61 487 &rst ixpk= 0, nxpk= 0, iat= 180, 191, r1= 1.30, r2= 1.80, r3= 4.61, r4= 5.11, &end # # 37 ILE HN 37 ILE HG13 4.61 487 &rst ixpk= 0, nxpk= 0, iat= 469, 480, r1= 1.30, r2= 1.80, r3= 4.61, r4= 5.11, &end # # 59 ILE HN 59 ILE HG13 4.61 487 &rst ixpk= 0, nxpk= 0, iat= 758, 769, r1= 1.30, r2= 1.80, r3= 4.61, r4= 5.11, &end # # 81 ILE HN 81 ILE HG13 4.61 487 &rst ixpk= 0, nxpk= 0, iat=1047,1058, r1= 1.30, r2= 1.80, r3= 4.61, r4= 5.11, &end # # 15 ILE HN 15 ILE HG12 5.26 489 &rst ixpk= 0, nxpk= 0, iat= 180, 190, r1= 1.30, r2= 1.80, r3= 5.26, r4= 5.76, &end # # 37 ILE HN 37 ILE HG12 5.26 489 &rst ixpk= 0, nxpk= 0, iat= 469, 479, r1= 1.30, r2= 1.80, r3= 5.26, r4= 5.76, &end # # 59 ILE HN 59 ILE HG12 5.26 489 &rst ixpk= 0, nxpk= 0, iat= 758, 768, r1= 1.30, r2= 1.80, r3= 5.26, r4= 5.76, &end # # 81 ILE HN 81 ILE HG12 5.26 489 &rst ixpk= 0, nxpk= 0, iat=1047,1057, r1= 1.30, r2= 1.80, r3= 5.26, r4= 5.76, &end # # 15 ILE HN 15 ILE QD1 5.48 483 &rst ixpk= 0, nxpk= 0, iat= 180, -1, r1= 1.30, r2= 1.80, r3= 5.48, r4= 5.98, igr2= 193, 194, 195, &end # # 37 ILE HN 37 ILE QD1 5.48 483 &rst ixpk= 0, nxpk= 0, iat= 469, -1, r1= 1.30, r2= 1.80, r3= 5.48, r4= 5.98, igr2= 482, 483, 484, &end # # 59 ILE HN 59 ILE QD1 5.48 483 &rst ixpk= 0, nxpk= 0, iat= 758, -1, r1= 1.30, r2= 1.80, r3= 5.48, r4= 5.98, igr2= 771, 772, 773, &end # # 81 ILE HN 81 ILE QD1 5.48 483 &rst ixpk= 0, nxpk= 0, iat=1047, -1, r1= 1.30, r2= 1.80, r3= 5.48, r4= 5.98, igr2=1060,1061,1062, &end # # 15 ILE HN 16 ILE HN 4.14 18 &rst ixpk= 0, nxpk= 0, iat= 180, 199, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, &end # # 37 ILE HN 38 ILE HN 4.14 18 &rst ixpk= 0, nxpk= 0, iat= 469, 488, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, &end # # 59 ILE HN 60 ILE HN 4.14 18 &rst ixpk= 0, nxpk= 0, iat= 758, 777, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, &end # # 81 ILE HN 82 ILE HN 4.14 18 &rst ixpk= 0, nxpk= 0, iat=1047,1066, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, &end # # 15 ILE HN 16 ILE HB 8.07 498 &rst ixpk= 0, nxpk= 0, iat= 180, 203, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, &end # # 37 ILE HN 38 ILE HB 8.07 498 &rst ixpk= 0, nxpk= 0, iat= 469, 492, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, &end # # 59 ILE HN 60 ILE HB 8.07 498 &rst ixpk= 0, nxpk= 0, iat= 758, 781, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, &end # # 81 ILE HN 82 ILE HB 8.07 498 &rst ixpk= 0, nxpk= 0, iat=1047,1070, r1= 1.30, r2= 1.80, r3= 8.07, r4= 8.57, &end # # 15 ILE HA 15 ILE HB 4.45 538 &rst ixpk= 0, nxpk= 0, iat= 182, 184, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, &end # # 37 ILE HA 37 ILE HB 4.45 538 &rst ixpk= 0, nxpk= 0, iat= 471, 473, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, &end # # 59 ILE HA 59 ILE HB 4.45 538 &rst ixpk= 0, nxpk= 0, iat= 760, 762, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, &end # # 81 ILE HA 81 ILE HB 4.45 538 &rst ixpk= 0, nxpk= 0, iat=1049,1051, r1= 1.30, r2= 1.80, r3= 4.45, r4= 4.95, &end # # 15 ILE HA 15 ILE QG2 4.73 507 &rst ixpk= 0, nxpk= 0, iat= 182, -1, r1= 1.30, r2= 1.80, r3= 4.73, r4= 5.23, igr2= 186, 187, 188, &end # # 37 ILE HA 37 ILE QG2 4.73 507 &rst ixpk= 0, nxpk= 0, iat= 471, -1, r1= 1.30, r2= 1.80, r3= 4.73, r4= 5.23, igr2= 475, 476, 477, &end # # 59 ILE HA 59 ILE QG2 4.73 507 &rst ixpk= 0, nxpk= 0, iat= 760, -1, r1= 1.30, r2= 1.80, r3= 4.73, r4= 5.23, igr2= 764, 765, 766, &end # # 81 ILE HA 81 ILE QG2 4.73 507 &rst ixpk= 0, nxpk= 0, iat=1049, -1, r1= 1.30, r2= 1.80, r3= 4.73, r4= 5.23, igr2=1053,1054,1055, &end # # 15 ILE HA 15 ILE HG13 4.61 545 &rst ixpk= 0, nxpk= 0, iat= 182, 191, r1= 1.30, r2= 1.80, r3= 4.61, r4= 5.11, &end # # 37 ILE HA 37 ILE HG13 4.61 545 &rst ixpk= 0, nxpk= 0, iat= 471, 480, r1= 1.30, r2= 1.80, r3= 4.61, r4= 5.11, &end # # 59 ILE HA 59 ILE HG13 4.61 545 &rst ixpk= 0, nxpk= 0, iat= 760, 769, r1= 1.30, r2= 1.80, r3= 4.61, r4= 5.11, &end # # 81 ILE HA 81 ILE HG13 4.61 545 &rst ixpk= 0, nxpk= 0, iat=1049,1058, r1= 1.30, r2= 1.80, r3= 4.61, r4= 5.11, &end # # 15 ILE HA 15 ILE HG12 4.52 533 &rst ixpk= 0, nxpk= 0, iat= 182, 190, r1= 1.30, r2= 1.80, r3= 4.52, r4= 5.02, &end # # 37 ILE HA 37 ILE HG12 4.52 533 &rst ixpk= 0, nxpk= 0, iat= 471, 479, r1= 1.30, r2= 1.80, r3= 4.52, r4= 5.02, &end # # 59 ILE HA 59 ILE HG12 4.52 533 &rst ixpk= 0, nxpk= 0, iat= 760, 768, r1= 1.30, r2= 1.80, r3= 4.52, r4= 5.02, &end # # 81 ILE HA 81 ILE HG12 4.52 533 &rst ixpk= 0, nxpk= 0, iat=1049,1057, r1= 1.30, r2= 1.80, r3= 4.52, r4= 5.02, &end # # 15 ILE HA 15 ILE QD1 5.23 531 &rst ixpk= 0, nxpk= 0, iat= 182, -1, r1= 1.30, r2= 1.80, r3= 5.23, r4= 5.73, igr2= 193, 194, 195, &end # # 37 ILE HA 37 ILE QD1 5.23 531 &rst ixpk= 0, nxpk= 0, iat= 471, -1, r1= 1.30, r2= 1.80, r3= 5.23, r4= 5.73, igr2= 482, 483, 484, &end # # 59 ILE HA 59 ILE QD1 5.23 531 &rst ixpk= 0, nxpk= 0, iat= 760, -1, r1= 1.30, r2= 1.80, r3= 5.23, r4= 5.73, igr2= 771, 772, 773, &end # # 81 ILE HA 81 ILE QD1 5.23 531 &rst ixpk= 0, nxpk= 0, iat=1049, -1, r1= 1.30, r2= 1.80, r3= 5.23, r4= 5.73, igr2=1060,1061,1062, &end # # 15 ILE HA 16 ILE HN 5.98 497 &rst ixpk= 0, nxpk= 0, iat= 182, 199, r1= 1.30, r2= 1.80, r3= 5.98, r4= 6.48, &end # # 37 ILE HA 38 ILE HN 5.98 497 &rst ixpk= 0, nxpk= 0, iat= 471, 488, r1= 1.30, r2= 1.80, r3= 5.98, r4= 6.48, &end # # 59 ILE HA 60 ILE HN 5.98 497 &rst ixpk= 0, nxpk= 0, iat= 760, 777, r1= 1.30, r2= 1.80, r3= 5.98, r4= 6.48, &end # # 81 ILE HA 82 ILE HN 5.98 497 &rst ixpk= 0, nxpk= 0, iat=1049,1066, r1= 1.30, r2= 1.80, r3= 5.98, r4= 6.48, &end # # 15 ILE HA 18 ALA HN 6.67 685 &rst ixpk= 0, nxpk= 0, iat= 182, 240, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, &end # # 37 ILE HA 40 ALA HN 6.67 685 &rst ixpk= 0, nxpk= 0, iat= 471, 529, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, &end # # 59 ILE HA 62 ALA HN 6.67 685 &rst ixpk= 0, nxpk= 0, iat= 760, 818, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, &end # # 81 ILE HA 84 ALA HN 6.67 685 &rst ixpk= 0, nxpk= 0, iat=1049,1107, r1= 1.30, r2= 1.80, r3= 6.67, r4= 7.17, &end # # 15 ILE HA 18 ALA QB 5.53 535 &rst ixpk= 0, nxpk= 0, iat= 182, -1, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr2= 244, 245, 246, &end # # 37 ILE HA 40 ALA QB 5.53 535 &rst ixpk= 0, nxpk= 0, iat= 471, -1, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr2= 533, 534, 535, &end # # 59 ILE HA 62 ALA QB 5.53 535 &rst ixpk= 0, nxpk= 0, iat= 760, -1, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr2= 822, 823, 824, &end # # 81 ILE HA 84 ALA QB 5.53 535 &rst ixpk= 0, nxpk= 0, iat=1049, -1, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr2=1111,1112,1113, &end # # 15 ILE HB 15 ILE QG2 3.95 516 &rst ixpk= 0, nxpk= 0, iat= 184, -1, r1= 1.30, r2= 1.80, r3= 3.95, r4= 4.45, igr2= 186, 187, 188, &end # # 37 ILE HB 37 ILE QG2 3.95 516 &rst ixpk= 0, nxpk= 0, iat= 473, -1, r1= 1.30, r2= 1.80, r3= 3.95, r4= 4.45, igr2= 475, 476, 477, &end # # 59 ILE HB 59 ILE QG2 3.95 516 &rst ixpk= 0, nxpk= 0, iat= 762, -1, r1= 1.30, r2= 1.80, r3= 3.95, r4= 4.45, igr2= 764, 765, 766, &end # # 81 ILE HB 81 ILE QG2 3.95 516 &rst ixpk= 0, nxpk= 0, iat=1051, -1, r1= 1.30, r2= 1.80, r3= 3.95, r4= 4.45, igr2=1053,1054,1055, &end # # 15 ILE HB 15 ILE HG13 5.50 541 &rst ixpk= 0, nxpk= 0, iat= 184, 191, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 37 ILE HB 37 ILE HG13 5.50 541 &rst ixpk= 0, nxpk= 0, iat= 473, 480, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 59 ILE HB 59 ILE HG13 5.50 541 &rst ixpk= 0, nxpk= 0, iat= 762, 769, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 81 ILE HB 81 ILE HG13 5.50 541 &rst ixpk= 0, nxpk= 0, iat=1051,1058, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 ILE HB 15 ILE HG12 5.50 530 &rst ixpk= 0, nxpk= 0, iat= 184, 190, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 37 ILE HB 37 ILE HG12 5.50 530 &rst ixpk= 0, nxpk= 0, iat= 473, 479, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 59 ILE HB 59 ILE HG12 5.50 530 &rst ixpk= 0, nxpk= 0, iat= 762, 768, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 81 ILE HB 81 ILE HG12 5.50 530 &rst ixpk= 0, nxpk= 0, iat=1051,1057, r1= 1.30, r2= 1.80, r3= 5.50, r4= 6.00, &end # # 15 ILE HB 15 ILE QD1 5.53 519 &rst ixpk= 0, nxpk= 0, iat= 184, -1, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr2= 193, 194, 195, &end # # 37 ILE HB 37 ILE QD1 5.53 519 &rst ixpk= 0, nxpk= 0, iat= 473, -1, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr2= 482, 483, 484, &end # # 59 ILE HB 59 ILE QD1 5.53 519 &rst ixpk= 0, nxpk= 0, iat= 762, -1, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr2= 771, 772, 773, &end # # 81 ILE HB 81 ILE QD1 5.53 519 &rst ixpk= 0, nxpk= 0, iat=1051, -1, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr2=1060,1061,1062, &end # # 15 ILE HB 16 ILE HN 4.11 500 &rst ixpk= 0, nxpk= 0, iat= 184, 199, r1= 1.30, r2= 1.80, r3= 4.11, r4= 4.61, &end # # 37 ILE HB 38 ILE HN 4.11 500 &rst ixpk= 0, nxpk= 0, iat= 473, 488, r1= 1.30, r2= 1.80, r3= 4.11, r4= 4.61, &end # # 59 ILE HB 60 ILE HN 4.11 500 &rst ixpk= 0, nxpk= 0, iat= 762, 777, r1= 1.30, r2= 1.80, r3= 4.11, r4= 4.61, &end # # 81 ILE HB 82 ILE HN 4.11 500 &rst ixpk= 0, nxpk= 0, iat=1051,1066, r1= 1.30, r2= 1.80, r3= 4.11, r4= 4.61, &end # # 15 ILE QG2 15 ILE QD1 5.56 521 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 186, 187, 188, igr2= 193, 194, 195, &end # # 37 ILE QG2 37 ILE QD1 5.56 521 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 475, 476, 477, igr2= 482, 483, 484, &end # # 59 ILE QG2 59 ILE QD1 5.56 521 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1= 764, 765, 766, igr2= 771, 772, 773, &end # # 81 ILE QG2 81 ILE QD1 5.56 521 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, igr1=1053,1054,1055, igr2=1060,1061,1062, &end # # 15 ILE QG2 18 ALA HN 6.54 540 &rst ixpk= 0, nxpk= 0, iat= -1, 240, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 186, 187, 188, &end # # 37 ILE QG2 40 ALA HN 6.54 540 &rst ixpk= 0, nxpk= 0, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 475, 476, 477, &end # # 59 ILE QG2 62 ALA HN 6.54 540 &rst ixpk= 0, nxpk= 0, iat= -1, 818, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1= 764, 765, 766, &end # # 81 ILE QG2 84 ALA HN 6.54 540 &rst ixpk= 0, nxpk= 0, iat= -1,1107, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, igr1=1053,1054,1055, &end # # 15 ILE HG12 15 ILE HG13 3.65 526 &rst ixpk= 0, nxpk= 0, iat= 190, 191, r1= 1.30, r2= 1.80, r3= 3.65, r4= 4.15, &end # # 37 ILE HG12 37 ILE HG13 3.65 526 &rst ixpk= 0, nxpk= 0, iat= 479, 480, r1= 1.30, r2= 1.80, r3= 3.65, r4= 4.15, &end # # 59 ILE HG12 59 ILE HG13 3.65 526 &rst ixpk= 0, nxpk= 0, iat= 768, 769, r1= 1.30, r2= 1.80, r3= 3.65, r4= 4.15, &end # # 81 ILE HG12 81 ILE HG13 3.65 526 &rst ixpk= 0, nxpk= 0, iat=1057,1058, r1= 1.30, r2= 1.80, r3= 3.65, r4= 4.15, &end # # 15 ILE HG13 15 ILE QD1 3.53 518 &rst ixpk= 0, nxpk= 0, iat= 191, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 193, 194, 195, &end # # 37 ILE HG13 37 ILE QD1 3.53 518 &rst ixpk= 0, nxpk= 0, iat= 480, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 482, 483, 484, &end # # 59 ILE HG13 59 ILE QD1 3.53 518 &rst ixpk= 0, nxpk= 0, iat= 769, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 771, 772, 773, &end # # 81 ILE HG13 81 ILE QD1 3.53 518 &rst ixpk= 0, nxpk= 0, iat=1058, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2=1060,1061,1062, &end # # 15 ILE HG12 15 ILE QD1 3.59 520 &rst ixpk= 0, nxpk= 0, iat= 190, -1, r1= 1.30, r2= 1.80, r3= 3.59, r4= 4.09, igr2= 193, 194, 195, &end # # 37 ILE HG12 37 ILE QD1 3.59 520 &rst ixpk= 0, nxpk= 0, iat= 479, -1, r1= 1.30, r2= 1.80, r3= 3.59, r4= 4.09, igr2= 482, 483, 484, &end # # 59 ILE HG12 59 ILE QD1 3.59 520 &rst ixpk= 0, nxpk= 0, iat= 768, -1, r1= 1.30, r2= 1.80, r3= 3.59, r4= 4.09, igr2= 771, 772, 773, &end # # 81 ILE HG12 81 ILE QD1 3.59 520 &rst ixpk= 0, nxpk= 0, iat=1057, -1, r1= 1.30, r2= 1.80, r3= 3.59, r4= 4.09, igr2=1060,1061,1062, &end # # 15 ILE QD1 16 ILE HN 7.03 506 &rst ixpk= 0, nxpk= 0, iat= -1, 199, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1= 193, 194, 195, &end # # 37 ILE QD1 38 ILE HN 7.03 506 &rst ixpk= 0, nxpk= 0, iat= -1, 488, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1= 482, 483, 484, &end # # 59 ILE QD1 60 ILE HN 7.03 506 &rst ixpk= 0, nxpk= 0, iat= -1, 777, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1= 771, 772, 773, &end # # 81 ILE QD1 82 ILE HN 7.03 506 &rst ixpk= 0, nxpk= 0, iat= -1,1066, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1=1060,1061,1062, &end # # 16 ILE HN 16 ILE HA 4.14 288 &rst ixpk= 0, nxpk= 0, iat= 199, 201, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, &end # # 38 ILE HN 38 ILE HA 4.14 288 &rst ixpk= 0, nxpk= 0, iat= 488, 490, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, &end # # 60 ILE HN 60 ILE HA 4.14 288 &rst ixpk= 0, nxpk= 0, iat= 777, 779, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, &end # # 82 ILE HN 82 ILE HA 4.14 288 &rst ixpk= 0, nxpk= 0, iat=1066,1068, r1= 1.30, r2= 1.80, r3= 4.14, r4= 4.64, &end # # 16 ILE HN 16 ILE HB 3.83 277 &rst ixpk= 0, nxpk= 0, iat= 199, 203, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, &end # # 38 ILE HN 38 ILE HB 3.83 277 &rst ixpk= 0, nxpk= 0, iat= 488, 492, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, &end # # 60 ILE HN 60 ILE HB 3.83 277 &rst ixpk= 0, nxpk= 0, iat= 777, 781, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, &end # # 82 ILE HN 82 ILE HB 3.83 277 &rst ixpk= 0, nxpk= 0, iat=1066,1070, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, &end # # 16 ILE HN 16 ILE QG2 5.33 283 &rst ixpk= 0, nxpk= 0, iat= 199, -1, r1= 1.30, r2= 1.80, r3= 5.33, r4= 5.83, igr2= 205, 206, 207, &end # # 38 ILE HN 38 ILE QG2 5.33 283 &rst ixpk= 0, nxpk= 0, iat= 488, -1, r1= 1.30, r2= 1.80, r3= 5.33, r4= 5.83, igr2= 494, 495, 496, &end # # 60 ILE HN 60 ILE QG2 5.33 283 &rst ixpk= 0, nxpk= 0, iat= 777, -1, r1= 1.30, r2= 1.80, r3= 5.33, r4= 5.83, igr2= 783, 784, 785, &end # # 82 ILE HN 82 ILE QG2 5.33 283 &rst ixpk= 0, nxpk= 0, iat=1066, -1, r1= 1.30, r2= 1.80, r3= 5.33, r4= 5.83, igr2=1072,1073,1074, &end # # 16 ILE HN 16 ILE HG13 4.11 292 &rst ixpk= 0, nxpk= 0, iat= 199, 210, r1= 1.30, r2= 1.80, r3= 4.11, r4= 4.61, &end # # 38 ILE HN 38 ILE HG13 4.11 292 &rst ixpk= 0, nxpk= 0, iat= 488, 499, r1= 1.30, r2= 1.80, r3= 4.11, r4= 4.61, &end # # 60 ILE HN 60 ILE HG13 4.11 292 &rst ixpk= 0, nxpk= 0, iat= 777, 788, r1= 1.30, r2= 1.80, r3= 4.11, r4= 4.61, &end # # 82 ILE HN 82 ILE HG13 4.11 292 &rst ixpk= 0, nxpk= 0, iat=1066,1077, r1= 1.30, r2= 1.80, r3= 4.11, r4= 4.61, &end # # 16 ILE HN 16 ILE HG12 5.06 284 &rst ixpk= 0, nxpk= 0, iat= 199, 209, r1= 1.30, r2= 1.80, r3= 5.06, r4= 5.56, &end # # 38 ILE HN 38 ILE HG12 5.06 284 &rst ixpk= 0, nxpk= 0, iat= 488, 498, r1= 1.30, r2= 1.80, r3= 5.06, r4= 5.56, &end # # 60 ILE HN 60 ILE HG12 5.06 284 &rst ixpk= 0, nxpk= 0, iat= 777, 787, r1= 1.30, r2= 1.80, r3= 5.06, r4= 5.56, &end # # 82 ILE HN 82 ILE HG12 5.06 284 &rst ixpk= 0, nxpk= 0, iat=1066,1076, r1= 1.30, r2= 1.80, r3= 5.06, r4= 5.56, &end # # 16 ILE HN 16 ILE QD1 5.79 296 &rst ixpk= 0, nxpk= 0, iat= 199, -1, r1= 1.30, r2= 1.80, r3= 5.79, r4= 6.29, igr2= 212, 213, 214, &end # # 38 ILE HN 38 ILE QD1 5.79 296 &rst ixpk= 0, nxpk= 0, iat= 488, -1, r1= 1.30, r2= 1.80, r3= 5.79, r4= 6.29, igr2= 501, 502, 503, &end # # 60 ILE HN 60 ILE QD1 5.79 296 &rst ixpk= 0, nxpk= 0, iat= 777, -1, r1= 1.30, r2= 1.80, r3= 5.79, r4= 6.29, igr2= 790, 791, 792, &end # # 82 ILE HN 82 ILE QD1 5.79 296 &rst ixpk= 0, nxpk= 0, iat=1066, -1, r1= 1.30, r2= 1.80, r3= 5.79, r4= 6.29, igr2=1079,1080,1081, &end # # 16 ILE HN 17 LYS HN 5.00 269 &rst ixpk= 0, nxpk= 0, iat= 199, 218, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 38 ILE HN 39 LYS HN 5.00 269 &rst ixpk= 0, nxpk= 0, iat= 488, 507, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 60 ILE HN 61 LYS HN 5.00 269 &rst ixpk= 0, nxpk= 0, iat= 777, 796, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 82 ILE HN 83 LYS HN 5.00 269 &rst ixpk= 0, nxpk= 0, iat=1066,1085, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 16 ILE HN 17 LYS HA 7.00 287 &rst ixpk= 0, nxpk= 0, iat= 199, 220, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 38 ILE HN 39 LYS HA 7.00 287 &rst ixpk= 0, nxpk= 0, iat= 488, 509, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 60 ILE HN 61 LYS HA 7.00 287 &rst ixpk= 0, nxpk= 0, iat= 777, 798, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 82 ILE HN 83 LYS HA 7.00 287 &rst ixpk= 0, nxpk= 0, iat=1066,1087, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 16 ILE HN 17 LYS HB2 7.23 239 &rst ixpk= 0, nxpk= 0, iat= 199, 222, r1= 1.30, r2= 1.80, r3= 7.23, r4= 7.73, &end # # 38 ILE HN 39 LYS HB2 7.23 239 &rst ixpk= 0, nxpk= 0, iat= 488, 511, r1= 1.30, r2= 1.80, r3= 7.23, r4= 7.73, &end # # 60 ILE HN 61 LYS HB2 7.23 239 &rst ixpk= 0, nxpk= 0, iat= 777, 800, r1= 1.30, r2= 1.80, r3= 7.23, r4= 7.73, &end # # 82 ILE HN 83 LYS HB2 7.23 239 &rst ixpk= 0, nxpk= 0, iat=1066,1089, r1= 1.30, r2= 1.80, r3= 7.23, r4= 7.73, &end # # 16 ILE HN 17 LYS HB3 7.13 239 &rst ixpk= 0, nxpk= 0, iat= 199, 223, r1= 1.30, r2= 1.80, r3= 7.13, r4= 7.63, &end # # 38 ILE HN 39 LYS HB3 7.13 239 &rst ixpk= 0, nxpk= 0, iat= 488, 512, r1= 1.30, r2= 1.80, r3= 7.13, r4= 7.63, &end # # 60 ILE HN 61 LYS HB3 7.13 239 &rst ixpk= 0, nxpk= 0, iat= 777, 801, r1= 1.30, r2= 1.80, r3= 7.13, r4= 7.63, &end # # 82 ILE HN 83 LYS HB3 7.13 239 &rst ixpk= 0, nxpk= 0, iat=1066,1090, r1= 1.30, r2= 1.80, r3= 7.13, r4= 7.63, &end # # 16 ILE HN 18 ALA HN 7.32 214 &rst ixpk= 0, nxpk= 0, iat= 199, 240, r1= 1.30, r2= 1.80, r3= 7.32, r4= 7.82, &end # # 38 ILE HN 40 ALA HN 7.32 214 &rst ixpk= 0, nxpk= 0, iat= 488, 529, r1= 1.30, r2= 1.80, r3= 7.32, r4= 7.82, &end # # 60 ILE HN 62 ALA HN 7.32 214 &rst ixpk= 0, nxpk= 0, iat= 777, 818, r1= 1.30, r2= 1.80, r3= 7.32, r4= 7.82, &end # # 82 ILE HN 84 ALA HN 7.32 214 &rst ixpk= 0, nxpk= 0, iat=1066,1107, r1= 1.30, r2= 1.80, r3= 7.32, r4= 7.82, &end # # 16 ILE HA 16 ILE HB 4.33 304 &rst ixpk= 0, nxpk= 0, iat= 201, 203, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83, &end # # 38 ILE HA 38 ILE HB 4.33 304 &rst ixpk= 0, nxpk= 0, iat= 490, 492, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83, &end # # 60 ILE HA 60 ILE HB 4.33 304 &rst ixpk= 0, nxpk= 0, iat= 779, 781, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83, &end # # 82 ILE HA 82 ILE HB 4.33 304 &rst ixpk= 0, nxpk= 0, iat=1068,1070, r1= 1.30, r2= 1.80, r3= 4.33, r4= 4.83, &end # # 16 ILE HA 16 ILE QG2 4.00 308 &rst ixpk= 0, nxpk= 0, iat= 201, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, igr2= 205, 206, 207, &end # # 38 ILE HA 38 ILE QG2 4.00 308 &rst ixpk= 0, nxpk= 0, iat= 490, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, igr2= 494, 495, 496, &end # # 60 ILE HA 60 ILE QG2 4.00 308 &rst ixpk= 0, nxpk= 0, iat= 779, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, igr2= 783, 784, 785, &end # # 82 ILE HA 82 ILE QG2 4.00 308 &rst ixpk= 0, nxpk= 0, iat=1068, -1, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50, igr2=1072,1073,1074, &end # # 16 ILE HA 16 ILE HG13 5.00 655 &rst ixpk= 0, nxpk= 0, iat= 201, 210, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 38 ILE HA 38 ILE HG13 5.00 655 &rst ixpk= 0, nxpk= 0, iat= 490, 499, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 60 ILE HA 60 ILE HG13 5.00 655 &rst ixpk= 0, nxpk= 0, iat= 779, 788, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 82 ILE HA 82 ILE HG13 5.00 655 &rst ixpk= 0, nxpk= 0, iat=1068,1077, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 16 ILE HA 16 ILE HG12 6.00 353 &rst ixpk= 0, nxpk= 0, iat= 201, 209, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 38 ILE HA 38 ILE HG12 6.00 353 &rst ixpk= 0, nxpk= 0, iat= 490, 498, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 60 ILE HA 60 ILE HG12 6.00 353 &rst ixpk= 0, nxpk= 0, iat= 779, 787, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 82 ILE HA 82 ILE HG12 6.00 353 &rst ixpk= 0, nxpk= 0, iat=1068,1076, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, &end # # 16 ILE HA 16 ILE QD1 4.52 313 &rst ixpk= 0, nxpk= 0, iat= 201, -1, r1= 1.30, r2= 1.80, r3= 4.52, r4= 5.02, igr2= 212, 213, 214, &end # # 38 ILE HA 38 ILE QD1 4.52 313 &rst ixpk= 0, nxpk= 0, iat= 490, -1, r1= 1.30, r2= 1.80, r3= 4.52, r4= 5.02, igr2= 501, 502, 503, &end # # 60 ILE HA 60 ILE QD1 4.52 313 &rst ixpk= 0, nxpk= 0, iat= 779, -1, r1= 1.30, r2= 1.80, r3= 4.52, r4= 5.02, igr2= 790, 791, 792, &end # # 82 ILE HA 82 ILE QD1 4.52 313 &rst ixpk= 0, nxpk= 0, iat=1068, -1, r1= 1.30, r2= 1.80, r3= 4.52, r4= 5.02, igr2=1079,1080,1081, &end # # 16 ILE HA 17 LYS HN 4.65 673 &rst ixpk= 0, nxpk= 0, iat= 201, 218, r1= 1.30, r2= 1.80, r3= 4.65, r4= 5.15, &end # # 38 ILE HA 39 LYS HN 4.65 673 &rst ixpk= 0, nxpk= 0, iat= 490, 507, r1= 1.30, r2= 1.80, r3= 4.65, r4= 5.15, &end # # 60 ILE HA 61 LYS HN 4.65 673 &rst ixpk= 0, nxpk= 0, iat= 779, 796, r1= 1.30, r2= 1.80, r3= 4.65, r4= 5.15, &end # # 82 ILE HA 83 LYS HN 4.65 673 &rst ixpk= 0, nxpk= 0, iat=1068,1085, r1= 1.30, r2= 1.80, r3= 4.65, r4= 5.15, &end # # 16 ILE HA 19 GLY HN 6.52 301 &rst ixpk= 0, nxpk= 0, iat= 201, 250, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, &end # # 38 ILE HA 41 GLY HN 6.52 301 &rst ixpk= 0, nxpk= 0, iat= 490, 539, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, &end # # 60 ILE HA 63 GLY HN 6.52 301 &rst ixpk= 0, nxpk= 0, iat= 779, 828, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, &end # # 82 ILE HA 85 GLY HN 6.52 301 &rst ixpk= 0, nxpk= 0, iat=1068,1117, r1= 1.30, r2= 1.80, r3= 6.52, r4= 7.02, &end # # 16 ILE HB 16 ILE QG2 3.61 317 &rst ixpk= 0, nxpk= 0, iat= 203, -1, r1= 1.30, r2= 1.80, r3= 3.61, r4= 4.11, igr2= 205, 206, 207, &end # # 38 ILE HB 38 ILE QG2 3.61 317 &rst ixpk= 0, nxpk= 0, iat= 492, -1, r1= 1.30, r2= 1.80, r3= 3.61, r4= 4.11, igr2= 494, 495, 496, &end # # 60 ILE HB 60 ILE QG2 3.61 317 &rst ixpk= 0, nxpk= 0, iat= 781, -1, r1= 1.30, r2= 1.80, r3= 3.61, r4= 4.11, igr2= 783, 784, 785, &end # # 82 ILE HB 82 ILE QG2 3.61 317 &rst ixpk= 0, nxpk= 0, iat=1070, -1, r1= 1.30, r2= 1.80, r3= 3.61, r4= 4.11, igr2=1072,1073,1074, &end # # 16 ILE HB 16 ILE HG13 5.00 321 &rst ixpk= 0, nxpk= 0, iat= 203, 210, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 38 ILE HB 38 ILE HG13 5.00 321 &rst ixpk= 0, nxpk= 0, iat= 492, 499, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 60 ILE HB 60 ILE HG13 5.00 321 &rst ixpk= 0, nxpk= 0, iat= 781, 788, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 82 ILE HB 82 ILE HG13 5.00 321 &rst ixpk= 0, nxpk= 0, iat=1070,1077, r1= 1.30, r2= 1.80, r3= 5.00, r4= 5.50, &end # # 16 ILE HB 16 ILE HG12 3.58 318 &rst ixpk= 0, nxpk= 0, iat= 203, 209, r1= 1.30, r2= 1.80, r3= 3.58, r4= 4.08, &end # # 38 ILE HB 38 ILE HG12 3.58 318 &rst ixpk= 0, nxpk= 0, iat= 492, 498, r1= 1.30, r2= 1.80, r3= 3.58, r4= 4.08, &end # # 60 ILE HB 60 ILE HG12 3.58 318 &rst ixpk= 0, nxpk= 0, iat= 781, 787, r1= 1.30, r2= 1.80, r3= 3.58, r4= 4.08, &end # # 82 ILE HB 82 ILE HG12 3.58 318 &rst ixpk= 0, nxpk= 0, iat=1070,1076, r1= 1.30, r2= 1.80, r3= 3.58, r4= 4.08, &end # # 16 ILE HB 16 ILE QD1 4.48 316 &rst ixpk= 0, nxpk= 0, iat= 203, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr2= 212, 213, 214, &end # # 38 ILE HB 38 ILE QD1 4.48 316 &rst ixpk= 0, nxpk= 0, iat= 492, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr2= 501, 502, 503, &end # # 60 ILE HB 60 ILE QD1 4.48 316 &rst ixpk= 0, nxpk= 0, iat= 781, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr2= 790, 791, 792, &end # # 82 ILE HB 82 ILE QD1 4.48 316 &rst ixpk= 0, nxpk= 0, iat=1070, -1, r1= 1.30, r2= 1.80, r3= 4.48, r4= 4.98, igr2=1079,1080,1081, &end # # 16 ILE HB 17 LYS HN 4.58 298 &rst ixpk= 0, nxpk= 0, iat= 203, 218, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, &end # # 38 ILE HB 39 LYS HN 4.58 298 &rst ixpk= 0, nxpk= 0, iat= 492, 507, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, &end # # 60 ILE HB 61 LYS HN 4.58 298 &rst ixpk= 0, nxpk= 0, iat= 781, 796, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, &end # # 82 ILE HB 83 LYS HN 4.58 298 &rst ixpk= 0, nxpk= 0, iat=1070,1085, r1= 1.30, r2= 1.80, r3= 4.58, r4= 5.08, &end # # 16 ILE HB 17 LYS HA 7.69 305 &rst ixpk= 0, nxpk= 0, iat= 203, 220, r1= 1.30, r2= 1.80, r3= 7.69, r4= 8.19, &end # # 38 ILE HB 39 LYS HA 7.69 305 &rst ixpk= 0, nxpk= 0, iat= 492, 509, r1= 1.30, r2= 1.80, r3= 7.69, r4= 8.19, &end # # 60 ILE HB 61 LYS HA 7.69 305 &rst ixpk= 0, nxpk= 0, iat= 781, 798, r1= 1.30, r2= 1.80, r3= 7.69, r4= 8.19, &end # # 82 ILE HB 83 LYS HA 7.69 305 &rst ixpk= 0, nxpk= 0, iat=1070,1087, r1= 1.30, r2= 1.80, r3= 7.69, r4= 8.19, &end # # 16 ILE HB 17 LYS HB3 7.25 347 &rst ixpk= 0, nxpk= 0, iat= 203, 223, r1= 1.30, r2= 1.80, r3= 7.25, r4= 7.75, &end # # 38 ILE HB 39 LYS HB3 7.25 347 &rst ixpk= 0, nxpk= 0, iat= 492, 512, r1= 1.30, r2= 1.80, r3= 7.25, r4= 7.75, &end # # 60 ILE HB 61 LYS HB3 7.25 347 &rst ixpk= 0, nxpk= 0, iat= 781, 801, r1= 1.30, r2= 1.80, r3= 7.25, r4= 7.75, &end # # 82 ILE HB 83 LYS HB3 7.25 347 &rst ixpk= 0, nxpk= 0, iat=1070,1090, r1= 1.30, r2= 1.80, r3= 7.25, r4= 7.75, &end # # 16 ILE HB 18 ALA HN 7.32 299 &rst ixpk= 0, nxpk= 0, iat= 203, 240, r1= 1.30, r2= 1.80, r3= 7.32, r4= 7.82, &end # # 38 ILE HB 40 ALA HN 7.32 299 &rst ixpk= 0, nxpk= 0, iat= 492, 529, r1= 1.30, r2= 1.80, r3= 7.32, r4= 7.82, &end # # 60 ILE HB 62 ALA HN 7.32 299 &rst ixpk= 0, nxpk= 0, iat= 781, 818, r1= 1.30, r2= 1.80, r3= 7.32, r4= 7.82, &end # # 82 ILE HB 84 ALA HN 7.32 299 &rst ixpk= 0, nxpk= 0, iat=1070,1107, r1= 1.30, r2= 1.80, r3= 7.32, r4= 7.82, &end # # 16 ILE QG2 16 ILE HG13 5.03 327 &rst ixpk= 0, nxpk= 0, iat= -1, 210, r1= 1.30, r2= 1.80, r3= 5.03, r4= 5.53, igr1= 205, 206, 207, &end # # 38 ILE QG2 38 ILE HG13 5.03 327 &rst ixpk= 0, nxpk= 0, iat= -1, 499, r1= 1.30, r2= 1.80, r3= 5.03, r4= 5.53, igr1= 494, 495, 496, &end # # 60 ILE QG2 60 ILE HG13 5.03 327 &rst ixpk= 0, nxpk= 0, iat= -1, 788, r1= 1.30, r2= 1.80, r3= 5.03, r4= 5.53, igr1= 783, 784, 785, &end # # 82 ILE QG2 82 ILE HG13 5.03 327 &rst ixpk= 0, nxpk= 0, iat= -1,1077, r1= 1.30, r2= 1.80, r3= 5.03, r4= 5.53, igr1=1072,1073,1074, &end # # 16 ILE QG2 16 ILE HG12 4.17 329 &rst ixpk= 0, nxpk= 0, iat= -1, 209, r1= 1.30, r2= 1.80, r3= 4.17, r4= 4.67, igr1= 205, 206, 207, &end # # 38 ILE QG2 38 ILE HG12 4.17 329 &rst ixpk= 0, nxpk= 0, iat= -1, 498, r1= 1.30, r2= 1.80, r3= 4.17, r4= 4.67, igr1= 494, 495, 496, &end # # 60 ILE QG2 60 ILE HG12 4.17 329 &rst ixpk= 0, nxpk= 0, iat= -1, 787, r1= 1.30, r2= 1.80, r3= 4.17, r4= 4.67, igr1= 783, 784, 785, &end # # 82 ILE QG2 82 ILE HG12 4.17 329 &rst ixpk= 0, nxpk= 0, iat= -1,1076, r1= 1.30, r2= 1.80, r3= 4.17, r4= 4.67, igr1=1072,1073,1074, &end # # 16 ILE QG2 16 ILE QD1 5.35 339 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.35, r4= 5.85, igr1= 205, 206, 207, igr2= 212, 213, 214, &end # # 38 ILE QG2 38 ILE QD1 5.35 339 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.35, r4= 5.85, igr1= 494, 495, 496, igr2= 501, 502, 503, &end # # 60 ILE QG2 60 ILE QD1 5.35 339 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.35, r4= 5.85, igr1= 783, 784, 785, igr2= 790, 791, 792, &end # # 82 ILE QG2 82 ILE QD1 5.35 339 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.35, r4= 5.85, igr1=1072,1073,1074, igr2=1079,1080,1081, &end # # 16 ILE QG2 17 LYS HN 5.51 297 &rst ixpk= 0, nxpk= 0, iat= -1, 218, r1= 1.30, r2= 1.80, r3= 5.51, r4= 6.01, igr1= 205, 206, 207, &end # # 38 ILE QG2 39 LYS HN 5.51 297 &rst ixpk= 0, nxpk= 0, iat= -1, 507, r1= 1.30, r2= 1.80, r3= 5.51, r4= 6.01, igr1= 494, 495, 496, &end # # 60 ILE QG2 61 LYS HN 5.51 297 &rst ixpk= 0, nxpk= 0, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 5.51, r4= 6.01, igr1= 783, 784, 785, &end # # 82 ILE QG2 83 LYS HN 5.51 297 &rst ixpk= 0, nxpk= 0, iat= -1,1085, r1= 1.30, r2= 1.80, r3= 5.51, r4= 6.01, igr1=1072,1073,1074, &end # # 16 ILE QG2 17 LYS HA 5.69 355 &rst ixpk= 0, nxpk= 0, iat= -1, 220, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 205, 206, 207, &end # # 38 ILE QG2 39 LYS HA 5.69 355 &rst ixpk= 0, nxpk= 0, iat= -1, 509, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 494, 495, 496, &end # # 60 ILE QG2 61 LYS HA 5.69 355 &rst ixpk= 0, nxpk= 0, iat= -1, 798, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1= 783, 784, 785, &end # # 82 ILE QG2 83 LYS HA 5.69 355 &rst ixpk= 0, nxpk= 0, iat= -1,1087, r1= 1.30, r2= 1.80, r3= 5.69, r4= 6.19, igr1=1072,1073,1074, &end # # 16 ILE QG2 18 ALA HN 7.38 300 &rst ixpk= 0, nxpk= 0, iat= -1, 240, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr1= 205, 206, 207, &end # # 38 ILE QG2 40 ALA HN 7.38 300 &rst ixpk= 0, nxpk= 0, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr1= 494, 495, 496, &end # # 60 ILE QG2 62 ALA HN 7.38 300 &rst ixpk= 0, nxpk= 0, iat= -1, 818, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr1= 783, 784, 785, &end # # 82 ILE QG2 84 ALA HN 7.38 300 &rst ixpk= 0, nxpk= 0, iat= -1,1107, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr1=1072,1073,1074, &end # # 16 ILE QG2 19 GLY HN 6.60 484 &rst ixpk= 0, nxpk= 0, iat= -1, 250, r1= 1.30, r2= 1.80, r3= 6.60, r4= 7.10, igr1= 205, 206, 207, &end # # 38 ILE QG2 41 GLY HN 6.60 484 &rst ixpk= 0, nxpk= 0, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 6.60, r4= 7.10, igr1= 494, 495, 496, &end # # 60 ILE QG2 63 GLY HN 6.60 484 &rst ixpk= 0, nxpk= 0, iat= -1, 828, r1= 1.30, r2= 1.80, r3= 6.60, r4= 7.10, igr1= 783, 784, 785, &end # # 82 ILE QG2 85 GLY HN 6.60 484 &rst ixpk= 0, nxpk= 0, iat= -1,1117, r1= 1.30, r2= 1.80, r3= 6.60, r4= 7.10, igr1=1072,1073,1074, &end # # 16 ILE HG13 16 ILE HG12 3.05 319 &rst ixpk= 0, nxpk= 0, iat= 210, 209, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 38 ILE HG13 38 ILE HG12 3.05 319 &rst ixpk= 0, nxpk= 0, iat= 499, 498, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 60 ILE HG13 60 ILE HG12 3.05 319 &rst ixpk= 0, nxpk= 0, iat= 788, 787, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 82 ILE HG13 82 ILE HG12 3.05 319 &rst ixpk= 0, nxpk= 0, iat=1077,1076, r1= 1.30, r2= 1.80, r3= 3.05, r4= 3.55, &end # # 16 ILE HG13 16 ILE QD1 3.53 345 &rst ixpk= 0, nxpk= 0, iat= 210, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 212, 213, 214, &end # # 38 ILE HG13 38 ILE QD1 3.53 345 &rst ixpk= 0, nxpk= 0, iat= 499, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 501, 502, 503, &end # # 60 ILE HG13 60 ILE QD1 3.53 345 &rst ixpk= 0, nxpk= 0, iat= 788, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 790, 791, 792, &end # # 82 ILE HG13 82 ILE QD1 3.53 345 &rst ixpk= 0, nxpk= 0, iat=1077, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2=1079,1080,1081, &end # # 16 ILE HG12 16 ILE QD1 3.53 333 &rst ixpk= 0, nxpk= 0, iat= 209, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 212, 213, 214, &end # # 38 ILE HG12 38 ILE QD1 3.53 333 &rst ixpk= 0, nxpk= 0, iat= 498, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 501, 502, 503, &end # # 60 ILE HG12 60 ILE QD1 3.53 333 &rst ixpk= 0, nxpk= 0, iat= 787, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2= 790, 791, 792, &end # # 82 ILE HG12 82 ILE QD1 3.53 333 &rst ixpk= 0, nxpk= 0, iat=1076, -1, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, igr2=1079,1080,1081, &end # # 16 ILE QD1 17 LYS HN 7.00 281 &rst ixpk= 0, nxpk= 0, iat= -1, 218, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 212, 213, 214, &end # # 38 ILE QD1 39 LYS HN 7.00 281 &rst ixpk= 0, nxpk= 0, iat= -1, 507, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 501, 502, 503, &end # # 60 ILE QD1 61 LYS HN 7.00 281 &rst ixpk= 0, nxpk= 0, iat= -1, 796, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 790, 791, 792, &end # # 82 ILE QD1 83 LYS HN 7.00 281 &rst ixpk= 0, nxpk= 0, iat= -1,1085, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1=1079,1080,1081, &end # # 17 LYS HN 17 LYS HA 3.53 267 &rst ixpk= 0, nxpk= 0, iat= 218, 220, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, &end # # 39 LYS HN 39 LYS HA 3.53 267 &rst ixpk= 0, nxpk= 0, iat= 507, 509, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, &end # # 61 LYS HN 61 LYS HA 3.53 267 &rst ixpk= 0, nxpk= 0, iat= 796, 798, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, &end # # 83 LYS HN 83 LYS HA 3.53 267 &rst ixpk= 0, nxpk= 0, iat=1085,1087, r1= 1.30, r2= 1.80, r3= 3.53, r4= 4.03, &end # # 17 LYS HN 17 LYS HB3 3.80 264 &rst ixpk= 0, nxpk= 0, iat= 218, 223, r1= 1.30, r2= 1.80, r3= 3.80, r4= 4.30, &end # # 39 LYS HN 39 LYS HB3 3.80 264 &rst ixpk= 0, nxpk= 0, iat= 507, 512, r1= 1.30, r2= 1.80, r3= 3.80, r4= 4.30, &end # # 61 LYS HN 61 LYS HB3 3.80 264 &rst ixpk= 0, nxpk= 0, iat= 796, 801, r1= 1.30, r2= 1.80, r3= 3.80, r4= 4.30, &end # # 83 LYS HN 83 LYS HB3 3.80 264 &rst ixpk= 0, nxpk= 0, iat=1085,1090, r1= 1.30, r2= 1.80, r3= 3.80, r4= 4.30, &end # # 17 LYS HN 17 LYS HB2 3.87 235 &rst ixpk= 0, nxpk= 0, iat= 218, 222, r1= 1.30, r2= 1.80, r3= 3.87, r4= 4.37, &end # # 39 LYS HN 39 LYS HB2 3.87 235 &rst ixpk= 0, nxpk= 0, iat= 507, 511, r1= 1.30, r2= 1.80, r3= 3.87, r4= 4.37, &end # # 61 LYS HN 61 LYS HB2 3.87 235 &rst ixpk= 0, nxpk= 0, iat= 796, 800, r1= 1.30, r2= 1.80, r3= 3.87, r4= 4.37, &end # # 83 LYS HN 83 LYS HB2 3.87 235 &rst ixpk= 0, nxpk= 0, iat=1085,1089, r1= 1.30, r2= 1.80, r3= 3.87, r4= 4.37, &end # # 17 LYS HN 17 LYS QG 6.38 263 &rst ixpk= 0, nxpk= 0, iat= 218, -1, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr2= 225, 226, &end # # 39 LYS HN 39 LYS QG 6.38 263 &rst ixpk= 0, nxpk= 0, iat= 507, -1, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr2= 514, 515, &end # # 61 LYS HN 61 LYS QG 6.38 263 &rst ixpk= 0, nxpk= 0, iat= 796, -1, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr2= 803, 804, &end # # 83 LYS HN 83 LYS QG 6.38 263 &rst ixpk= 0, nxpk= 0, iat=1085, -1, r1= 1.30, r2= 1.80, r3= 6.38, r4= 6.88, igr2=1092,1093, &end # # 17 LYS HN 17 LYS QE 7.38 266 &rst ixpk= 0, nxpk= 0, iat= 218, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 231, 232, &end # # 39 LYS HN 39 LYS QE 7.38 266 &rst ixpk= 0, nxpk= 0, iat= 507, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 520, 521, &end # # 61 LYS HN 61 LYS QE 7.38 266 &rst ixpk= 0, nxpk= 0, iat= 796, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 809, 810, &end # # 83 LYS HN 83 LYS QE 7.38 266 &rst ixpk= 0, nxpk= 0, iat=1085, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2=1098,1099, &end # # 17 LYS HN 18 ALA HN 5.21 41 &rst ixpk= 0, nxpk= 0, iat= 218, 240, r1= 1.30, r2= 1.80, r3= 5.21, r4= 5.71, &end # # 39 LYS HN 40 ALA HN 5.21 41 &rst ixpk= 0, nxpk= 0, iat= 507, 529, r1= 1.30, r2= 1.80, r3= 5.21, r4= 5.71, &end # # 61 LYS HN 62 ALA HN 5.21 41 &rst ixpk= 0, nxpk= 0, iat= 796, 818, r1= 1.30, r2= 1.80, r3= 5.21, r4= 5.71, &end # # 83 LYS HN 84 ALA HN 5.21 41 &rst ixpk= 0, nxpk= 0, iat=1085,1107, r1= 1.30, r2= 1.80, r3= 5.21, r4= 5.71, &end # # 17 LYS HN 19 GLY HN 7.07 222 &rst ixpk= 0, nxpk= 0, iat= 218, 250, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, &end # # 39 LYS HN 41 GLY HN 7.07 222 &rst ixpk= 0, nxpk= 0, iat= 507, 539, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, &end # # 61 LYS HN 63 GLY HN 7.07 222 &rst ixpk= 0, nxpk= 0, iat= 796, 828, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, &end # # 83 LYS HN 85 GLY HN 7.07 222 &rst ixpk= 0, nxpk= 0, iat=1085,1117, r1= 1.30, r2= 1.80, r3= 7.07, r4= 7.57, &end # # 17 LYS HA 17 LYS HB3 3.56 596 &rst ixpk= 0, nxpk= 0, iat= 220, 223, r1= 1.30, r2= 1.80, r3= 3.56, r4= 4.06, &end # # 39 LYS HA 39 LYS HB3 3.56 596 &rst ixpk= 0, nxpk= 0, iat= 509, 512, r1= 1.30, r2= 1.80, r3= 3.56, r4= 4.06, &end # # 61 LYS HA 61 LYS HB3 3.56 596 &rst ixpk= 0, nxpk= 0, iat= 798, 801, r1= 1.30, r2= 1.80, r3= 3.56, r4= 4.06, &end # # 83 LYS HA 83 LYS HB3 3.56 596 &rst ixpk= 0, nxpk= 0, iat=1087,1090, r1= 1.30, r2= 1.80, r3= 3.56, r4= 4.06, &end # # 17 LYS HA 17 LYS HB2 3.62 242 &rst ixpk= 0, nxpk= 0, iat= 220, 222, r1= 1.30, r2= 1.80, r3= 3.62, r4= 4.12, &end # # 39 LYS HA 39 LYS HB2 3.62 242 &rst ixpk= 0, nxpk= 0, iat= 509, 511, r1= 1.30, r2= 1.80, r3= 3.62, r4= 4.12, &end # # 61 LYS HA 61 LYS HB2 3.62 242 &rst ixpk= 0, nxpk= 0, iat= 798, 800, r1= 1.30, r2= 1.80, r3= 3.62, r4= 4.12, &end # # 83 LYS HA 83 LYS HB2 3.62 242 &rst ixpk= 0, nxpk= 0, iat=1087,1089, r1= 1.30, r2= 1.80, r3= 3.62, r4= 4.12, &end # # 17 LYS HA 17 LYS QG 4.26 245 &rst ixpk= 0, nxpk= 0, iat= 220, -1, r1= 1.30, r2= 1.80, r3= 4.26, r4= 4.76, igr2= 225, 226, &end # # 39 LYS HA 39 LYS QG 4.26 245 &rst ixpk= 0, nxpk= 0, iat= 509, -1, r1= 1.30, r2= 1.80, r3= 4.26, r4= 4.76, igr2= 514, 515, &end # # 61 LYS HA 61 LYS QG 4.26 245 &rst ixpk= 0, nxpk= 0, iat= 798, -1, r1= 1.30, r2= 1.80, r3= 4.26, r4= 4.76, igr2= 803, 804, &end # # 83 LYS HA 83 LYS QG 4.26 245 &rst ixpk= 0, nxpk= 0, iat=1087, -1, r1= 1.30, r2= 1.80, r3= 4.26, r4= 4.76, igr2=1092,1093, &end # # 17 LYS HA 17 LYS QD 5.38 244 &rst ixpk= 0, nxpk= 0, iat= 220, -1, r1= 1.30, r2= 1.80, r3= 5.38, r4= 5.88, igr2= 228, 229, &end # # 39 LYS HA 39 LYS QD 5.38 244 &rst ixpk= 0, nxpk= 0, iat= 509, -1, r1= 1.30, r2= 1.80, r3= 5.38, r4= 5.88, igr2= 517, 518, &end # # 61 LYS HA 61 LYS QD 5.38 244 &rst ixpk= 0, nxpk= 0, iat= 798, -1, r1= 1.30, r2= 1.80, r3= 5.38, r4= 5.88, igr2= 806, 807, &end # # 83 LYS HA 83 LYS QD 5.38 244 &rst ixpk= 0, nxpk= 0, iat=1087, -1, r1= 1.30, r2= 1.80, r3= 5.38, r4= 5.88, igr2=1095,1096, &end # # 17 LYS HA 17 LYS QE 7.38 364 &rst ixpk= 0, nxpk= 0, iat= 220, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 231, 232, &end # # 39 LYS HA 39 LYS QE 7.38 364 &rst ixpk= 0, nxpk= 0, iat= 509, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 520, 521, &end # # 61 LYS HA 61 LYS QE 7.38 364 &rst ixpk= 0, nxpk= 0, iat= 798, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2= 809, 810, &end # # 83 LYS HA 83 LYS QE 7.38 364 &rst ixpk= 0, nxpk= 0, iat=1087, -1, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr2=1098,1099, &end # # 17 LYS HB2 17 LYS HB3 3.80 699 &rst ixpk= 0, nxpk= 0, iat= 222, 223, r1= 1.30, r2= 1.80, r3= 3.80, r4= 4.30, &end # # 39 LYS HB2 39 LYS HB3 3.80 699 &rst ixpk= 0, nxpk= 0, iat= 511, 512, r1= 1.30, r2= 1.80, r3= 3.80, r4= 4.30, &end # # 61 LYS HB2 61 LYS HB3 3.80 699 &rst ixpk= 0, nxpk= 0, iat= 800, 801, r1= 1.30, r2= 1.80, r3= 3.80, r4= 4.30, &end # # 83 LYS HB2 83 LYS HB3 3.80 699 &rst ixpk= 0, nxpk= 0, iat=1089,1090, r1= 1.30, r2= 1.80, r3= 3.80, r4= 4.30, &end # # 17 LYS HB3 17 LYS QD 4.38 251 &rst ixpk= 0, nxpk= 0, iat= 223, -1, r1= 1.30, r2= 1.80, r3= 4.38, r4= 4.88, igr2= 228, 229, &end # # 39 LYS HB3 39 LYS QD 4.38 251 &rst ixpk= 0, nxpk= 0, iat= 512, -1, r1= 1.30, r2= 1.80, r3= 4.38, r4= 4.88, igr2= 517, 518, &end # # 61 LYS HB3 61 LYS QD 4.38 251 &rst ixpk= 0, nxpk= 0, iat= 801, -1, r1= 1.30, r2= 1.80, r3= 4.38, r4= 4.88, igr2= 806, 807, &end # # 83 LYS HB3 83 LYS QD 4.38 251 &rst ixpk= 0, nxpk= 0, iat=1090, -1, r1= 1.30, r2= 1.80, r3= 4.38, r4= 4.88, igr2=1095,1096, &end # # 17 LYS HB3 18 ALA HN 4.57 236 &rst ixpk= 0, nxpk= 0, iat= 223, 240, r1= 1.30, r2= 1.80, r3= 4.57, r4= 5.07, &end # # 39 LYS HB3 40 ALA HN 4.57 236 &rst ixpk= 0, nxpk= 0, iat= 512, 529, r1= 1.30, r2= 1.80, r3= 4.57, r4= 5.07, &end # # 61 LYS HB3 62 ALA HN 4.57 236 &rst ixpk= 0, nxpk= 0, iat= 801, 818, r1= 1.30, r2= 1.80, r3= 4.57, r4= 5.07, &end # # 83 LYS HB3 84 ALA HN 4.57 236 &rst ixpk= 0, nxpk= 0, iat=1090,1107, r1= 1.30, r2= 1.80, r3= 4.57, r4= 5.07, &end # # 17 LYS HB3 19 GLY HN 7.50 241 &rst ixpk= 0, nxpk= 0, iat= 223, 250, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 39 LYS HB3 41 GLY HN 7.50 241 &rst ixpk= 0, nxpk= 0, iat= 512, 539, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 61 LYS HB3 63 GLY HN 7.50 241 &rst ixpk= 0, nxpk= 0, iat= 801, 828, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 83 LYS HB3 85 GLY HN 7.50 241 &rst ixpk= 0, nxpk= 0, iat=1090,1117, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 17 LYS HB2 17 LYS QG 4.42 249 &rst ixpk= 0, nxpk= 0, iat= 222, -1, r1= 1.30, r2= 1.80, r3= 4.42, r4= 4.92, igr2= 225, 226, &end # # 39 LYS HB2 39 LYS QG 4.42 249 &rst ixpk= 0, nxpk= 0, iat= 511, -1, r1= 1.30, r2= 1.80, r3= 4.42, r4= 4.92, igr2= 514, 515, &end # # 61 LYS HB2 61 LYS QG 4.42 249 &rst ixpk= 0, nxpk= 0, iat= 800, -1, r1= 1.30, r2= 1.80, r3= 4.42, r4= 4.92, igr2= 803, 804, &end # # 83 LYS HB2 83 LYS QG 4.42 249 &rst ixpk= 0, nxpk= 0, iat=1089, -1, r1= 1.30, r2= 1.80, r3= 4.42, r4= 4.92, igr2=1092,1093, &end # # 17 LYS HB2 17 LYS QD 4.74 248 &rst ixpk= 0, nxpk= 0, iat= 222, -1, r1= 1.30, r2= 1.80, r3= 4.74, r4= 5.24, igr2= 228, 229, &end # # 39 LYS HB2 39 LYS QD 4.74 248 &rst ixpk= 0, nxpk= 0, iat= 511, -1, r1= 1.30, r2= 1.80, r3= 4.74, r4= 5.24, igr2= 517, 518, &end # # 61 LYS HB2 61 LYS QD 4.74 248 &rst ixpk= 0, nxpk= 0, iat= 800, -1, r1= 1.30, r2= 1.80, r3= 4.74, r4= 5.24, igr2= 806, 807, &end # # 83 LYS HB2 83 LYS QD 4.74 248 &rst ixpk= 0, nxpk= 0, iat=1089, -1, r1= 1.30, r2= 1.80, r3= 4.74, r4= 5.24, igr2=1095,1096, &end # # 17 LYS HB2 18 ALA HN 4.87 237 &rst ixpk= 0, nxpk= 0, iat= 222, 240, r1= 1.30, r2= 1.80, r3= 4.87, r4= 5.37, &end # # 39 LYS HB2 40 ALA HN 4.87 237 &rst ixpk= 0, nxpk= 0, iat= 511, 529, r1= 1.30, r2= 1.80, r3= 4.87, r4= 5.37, &end # # 61 LYS HB2 62 ALA HN 4.87 237 &rst ixpk= 0, nxpk= 0, iat= 800, 818, r1= 1.30, r2= 1.80, r3= 4.87, r4= 5.37, &end # # 83 LYS HB2 84 ALA HN 4.87 237 &rst ixpk= 0, nxpk= 0, iat=1089,1107, r1= 1.30, r2= 1.80, r3= 4.87, r4= 5.37, &end # # 17 LYS HB2 19 GLY HN 7.56 240 &rst ixpk= 0, nxpk= 0, iat= 222, 250, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, &end # # 39 LYS HB2 41 GLY HN 7.56 240 &rst ixpk= 0, nxpk= 0, iat= 511, 539, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, &end # # 61 LYS HB2 63 GLY HN 7.56 240 &rst ixpk= 0, nxpk= 0, iat= 800, 828, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, &end # # 83 LYS HB2 85 GLY HN 7.56 240 &rst ixpk= 0, nxpk= 0, iat=1089,1117, r1= 1.30, r2= 1.80, r3= 7.56, r4= 8.06, &end # # 17 LYS QG 17 LYS QD 3.55 250 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.55, r4= 4.05, igr1= 225, 226, igr2= 228, 229, &end # # 39 LYS QG 39 LYS QD 3.55 250 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.55, r4= 4.05, igr1= 514, 515, igr2= 517, 518, &end # # 61 LYS QG 61 LYS QD 3.55 250 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.55, r4= 4.05, igr1= 803, 804, igr2= 806, 807, &end # # 83 LYS QG 83 LYS QD 3.55 250 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.55, r4= 4.05, igr1=1092,1093, igr2=1095,1096, &end # # 17 LYS QG 17 LYS QE 5.25 259 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.25, r4= 5.75, igr1= 225, 226, igr2= 231, 232, &end # # 39 LYS QG 39 LYS QE 5.25 259 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.25, r4= 5.75, igr1= 514, 515, igr2= 520, 521, &end # # 61 LYS QG 61 LYS QE 5.25 259 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.25, r4= 5.75, igr1= 803, 804, igr2= 809, 810, &end # # 83 LYS QG 83 LYS QE 5.25 259 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 5.25, r4= 5.75, igr1=1092,1093, igr2=1098,1099, &end # # 17 LYS QD 17 LYS QE 3.27 246 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.27, r4= 3.77, igr1= 228, 229, igr2= 231, 232, &end # # 39 LYS QD 39 LYS QE 3.27 246 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.27, r4= 3.77, igr1= 517, 518, igr2= 520, 521, &end # # 61 LYS QD 61 LYS QE 3.27 246 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.27, r4= 3.77, igr1= 806, 807, igr2= 809, 810, &end # # 83 LYS QD 83 LYS QE 3.27 246 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.27, r4= 3.77, igr1=1095,1096, igr2=1098,1099, &end # # 17 LYS QD 17 LYS QNZ 6.80 273 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.80, r4= 7.30, igr1= 228, 229, igr2= 234, 235, 236, &end # # 39 LYS QD 39 LYS QNZ 6.80 273 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.80, r4= 7.30, igr1= 517, 518, igr2= 523, 524, 525, &end # # 61 LYS QD 61 LYS QNZ 6.80 273 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.80, r4= 7.30, igr1= 806, 807, igr2= 812, 813, 814, &end # # 83 LYS QD 83 LYS QNZ 6.80 273 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 6.80, r4= 7.30, igr1=1095,1096, igr2=1101,1102,1103, &end # # 17 LYS QD 18 ALA HN 6.88 262 &rst ixpk= 0, nxpk= 0, iat= -1, 240, r1= 1.30, r2= 1.80, r3= 6.88, r4= 7.38, igr1= 228, 229, &end # # 39 LYS QD 40 ALA HN 6.88 262 &rst ixpk= 0, nxpk= 0, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 6.88, r4= 7.38, igr1= 517, 518, &end # # 61 LYS QD 62 ALA HN 6.88 262 &rst ixpk= 0, nxpk= 0, iat= -1, 818, r1= 1.30, r2= 1.80, r3= 6.88, r4= 7.38, igr1= 806, 807, &end # # 83 LYS QD 84 ALA HN 6.88 262 &rst ixpk= 0, nxpk= 0, iat= -1,1107, r1= 1.30, r2= 1.80, r3= 6.88, r4= 7.38, igr1=1095,1096, &end # # 17 LYS QE 17 LYS QNZ 4.10 274 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.10, r4= 4.60, igr1= 231, 232, igr2= 234, 235, 236, &end # # 39 LYS QE 39 LYS QNZ 4.10 274 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.10, r4= 4.60, igr1= 520, 521, igr2= 523, 524, 525, &end # # 61 LYS QE 61 LYS QNZ 4.10 274 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.10, r4= 4.60, igr1= 809, 810, igr2= 812, 813, 814, &end # # 83 LYS QE 83 LYS QNZ 4.10 274 &rst ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 4.10, r4= 4.60, igr1=1098,1099, igr2=1101,1102,1103, &end # # 17 LYS QE 18 ALA HN 8.08 270 &rst ixpk= 0, nxpk= 0, iat= -1, 240, r1= 1.30, r2= 1.80, r3= 8.08, r4= 8.58, igr1= 231, 232, &end # # 39 LYS QE 40 ALA HN 8.08 270 &rst ixpk= 0, nxpk= 0, iat= -1, 529, r1= 1.30, r2= 1.80, r3= 8.08, r4= 8.58, igr1= 520, 521, &end # # 61 LYS QE 62 ALA HN 8.08 270 &rst ixpk= 0, nxpk= 0, iat= -1, 818, r1= 1.30, r2= 1.80, r3= 8.08, r4= 8.58, igr1= 809, 810, &end # # 83 LYS QE 84 ALA HN 8.08 270 &rst ixpk= 0, nxpk= 0, iat= -1,1107, r1= 1.30, r2= 1.80, r3= 8.08, r4= 8.58, igr1=1098,1099, &end # # 18 ALA HN 18 ALA HA 3.74 223 &rst ixpk= 0, nxpk= 0, iat= 240, 242, r1= 1.30, r2= 1.80, r3= 3.74, r4= 4.24, &end # # 40 ALA HN 40 ALA HA 3.74 223 &rst ixpk= 0, nxpk= 0, iat= 529, 531, r1= 1.30, r2= 1.80, r3= 3.74, r4= 4.24, &end # # 62 ALA HN 62 ALA HA 3.74 223 &rst ixpk= 0, nxpk= 0, iat= 818, 820, r1= 1.30, r2= 1.80, r3= 3.74, r4= 4.24, &end # # 84 ALA HN 84 ALA HA 3.74 223 &rst ixpk= 0, nxpk= 0, iat=1107,1109, r1= 1.30, r2= 1.80, r3= 3.74, r4= 4.24, &end # # 18 ALA HN 18 ALA QB 4.03 218 &rst ixpk= 0, nxpk= 0, iat= 240, -1, r1= 1.30, r2= 1.80, r3= 4.03, r4= 4.53, igr2= 244, 245, 246, &end # # 40 ALA HN 40 ALA QB 4.03 218 &rst ixpk= 0, nxpk= 0, iat= 529, -1, r1= 1.30, r2= 1.80, r3= 4.03, r4= 4.53, igr2= 533, 534, 535, &end # # 62 ALA HN 62 ALA QB 4.03 218 &rst ixpk= 0, nxpk= 0, iat= 818, -1, r1= 1.30, r2= 1.80, r3= 4.03, r4= 4.53, igr2= 822, 823, 824, &end # # 84 ALA HN 84 ALA QB 4.03 218 &rst ixpk= 0, nxpk= 0, iat=1107, -1, r1= 1.30, r2= 1.80, r3= 4.03, r4= 4.53, igr2=1111,1112,1113, &end # # 18 ALA HN 19 GLY HN 4.18 216 &rst ixpk= 0, nxpk= 0, iat= 240, 250, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, &end # # 40 ALA HN 41 GLY HN 4.18 216 &rst ixpk= 0, nxpk= 0, iat= 529, 539, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, &end # # 62 ALA HN 63 GLY HN 4.18 216 &rst ixpk= 0, nxpk= 0, iat= 818, 828, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, &end # # 84 ALA HN 85 GLY HN 4.18 216 &rst ixpk= 0, nxpk= 0, iat=1107,1117, r1= 1.30, r2= 1.80, r3= 4.18, r4= 4.68, &end # # 18 ALA HA 18 ALA QB 3.43 230 &rst ixpk= 0, nxpk= 0, iat= 242, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 244, 245, 246, &end # # 40 ALA HA 40 ALA QB 3.43 230 &rst ixpk= 0, nxpk= 0, iat= 531, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 533, 534, 535, &end # # 62 ALA HA 62 ALA QB 3.43 230 &rst ixpk= 0, nxpk= 0, iat= 820, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2= 822, 823, 824, &end # # 84 ALA HA 84 ALA QB 3.43 230 &rst ixpk= 0, nxpk= 0, iat=1109, -1, r1= 1.30, r2= 1.80, r3= 3.43, r4= 3.93, igr2=1111,1112,1113, &end # # 18 ALA HA 19 GLY HN 4.08 229 &rst ixpk= 0, nxpk= 0, iat= 242, 250, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, &end # # 40 ALA HA 41 GLY HN 4.08 229 &rst ixpk= 0, nxpk= 0, iat= 531, 539, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, &end # # 62 ALA HA 63 GLY HN 4.08 229 &rst ixpk= 0, nxpk= 0, iat= 820, 828, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, &end # # 84 ALA HA 85 GLY HN 4.08 229 &rst ixpk= 0, nxpk= 0, iat=1109,1117, r1= 1.30, r2= 1.80, r3= 4.08, r4= 4.58, &end # # 18 ALA QB 19 GLY HN 4.51 226 &rst ixpk= 0, nxpk= 0, iat= -1, 250, r1= 1.30, r2= 1.80, r3= 4.51, r4= 5.01, igr1= 244, 245, 246, &end # # 40 ALA QB 41 GLY HN 4.51 226 &rst ixpk= 0, nxpk= 0, iat= -1, 539, r1= 1.30, r2= 1.80, r3= 4.51, r4= 5.01, igr1= 533, 534, 535, &end # # 62 ALA QB 63 GLY HN 4.51 226 &rst ixpk= 0, nxpk= 0, iat= -1, 828, r1= 1.30, r2= 1.80, r3= 4.51, r4= 5.01, igr1= 822, 823, 824, &end # # 84 ALA QB 85 GLY HN 4.51 226 &rst ixpk= 0, nxpk= 0, iat= -1,1117, r1= 1.30, r2= 1.80, r3= 4.51, r4= 5.01, igr1=1111,1112,1113, &end # # 19 GLY HN 19 GLY HA3 3.83 460 &rst ixpk= 0, nxpk= 0, iat= 250, 253, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, &end # # 41 GLY HN 41 GLY HA3 3.83 460 &rst ixpk= 0, nxpk= 0, iat= 539, 542, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, &end # # 63 GLY HN 63 GLY HA3 3.83 460 &rst ixpk= 0, nxpk= 0, iat= 828, 831, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, &end # # 85 GLY HN 85 GLY HA3 3.83 460 &rst ixpk= 0, nxpk= 0, iat=1117,1120, r1= 1.30, r2= 1.80, r3= 3.83, r4= 4.33, &end # # 19 GLY HA2 19 GLY HA3 3.52 227 &rst ixpk= 0, nxpk= 0, iat= 252, 253, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, &end # # 41 GLY HA2 41 GLY HA3 3.52 227 &rst ixpk= 0, nxpk= 0, iat= 541, 542, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, &end # # 63 GLY HA2 63 GLY HA3 3.52 227 &rst ixpk= 0, nxpk= 0, iat= 830, 831, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, &end # # 85 GLY HA2 85 GLY HA3 3.52 227 &rst ixpk= 0, nxpk= 0, iat=1119,1120, r1= 1.30, r2= 1.80, r3= 3.52, r4= 4.02, &end # # 20 GLY HN 20 GLY QA 3.49 707 &rst ixpk= 0, nxpk= 0, iat= 257, -1, r1= 1.30, r2= 1.80, r3= 3.49, r4= 3.99, igr2= 259, 260, &end # # 42 GLY HN 42 GLY QA 3.49 707 &rst ixpk= 0, nxpk= 0, iat= 546, -1, r1= 1.30, r2= 1.80, r3= 3.49, r4= 3.99, igr2= 548, 549, &end # # 64 GLY HN 64 GLY QA 3.49 707 &rst ixpk= 0, nxpk= 0, iat= 835, -1, r1= 1.30, r2= 1.80, r3= 3.49, r4= 3.99, igr2= 837, 838, &end # # 86 GLY HN 86 GLY QA 3.49 707 &rst ixpk= 0, nxpk= 0, iat=1124, -1, r1= 1.30, r2= 1.80, r3= 3.49, r4= 3.99, igr2=1126,1127, &end # # 21 TRP HB2 20 GLY HN 6.81 708 &rst ixpk= 0, nxpk= 0, iat= 268, 257, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, &end # # 43 TRP HB2 42 GLY HN 6.81 708 &rst ixpk= 0, nxpk= 0, iat= 557, 546, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, &end # # 65 TRP HB2 64 GLY HN 6.81 708 &rst ixpk= 0, nxpk= 0, iat= 846, 835, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, &end # # 87 TRP HB2 86 GLY HN 6.81 708 &rst ixpk= 0, nxpk= 0, iat=1135,1124, r1= 1.30, r2= 1.80, r3= 6.81, r4= 7.31, &end # # 4 ALA HA 43 TRP HZ2 6.50 730 &rst ixpk= 0, nxpk= 0, iat= 42, 566, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 26 ALA HA 21 TRP HZ2 6.50 730 &rst ixpk= 0, nxpk= 0, iat= 331, 277, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 48 ALA HA 87 TRP HZ2 6.50 730 &rst ixpk= 0, nxpk= 0, iat= 620,1144, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 70 ALA HA 65 TRP HZ2 6.50 730 &rst ixpk= 0, nxpk= 0, iat= 909, 855, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 4 ALA HA 43 TRP HH2 7.50 769 &rst ixpk= 0, nxpk= 0, iat= 42, 568, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 26 ALA HA 21 TRP HH2 7.50 769 &rst ixpk= 0, nxpk= 0, iat= 331, 279, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 48 ALA HA 87 TRP HH2 7.50 769 &rst ixpk= 0, nxpk= 0, iat= 620,1146, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 70 ALA HA 65 TRP HH2 7.50 769 &rst ixpk= 0, nxpk= 0, iat= 909, 857, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 4 ALA QB 43 TRP HE1 6.47 721 &rst ixpk= 0, nxpk= 0, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 6.47, r4= 6.97, igr1= 44, 45, 46, &end # # 26 ALA QB 21 TRP HE1 6.47 721 &rst ixpk= 0, nxpk= 0, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 6.47, r4= 6.97, igr1= 333, 334, 335, &end # # 48 ALA QB 87 TRP HE1 6.47 721 &rst ixpk= 0, nxpk= 0, iat= -1,1141, r1= 1.30, r2= 1.80, r3= 6.47, r4= 6.97, igr1= 622, 623, 624, &end # # 70 ALA QB 65 TRP HE1 6.47 721 &rst ixpk= 0, nxpk= 0, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 6.47, r4= 6.97, igr1= 911, 912, 913, &end # # 4 ALA QB 43 TRP HZ2 5.06 751 &rst ixpk= 0, nxpk= 0, iat= -1, 566, r1= 1.30, r2= 1.80, r3= 5.06, r4= 5.56, igr1= 44, 45, 46, &end # # 26 ALA QB 21 TRP HZ2 5.06 751 &rst ixpk= 0, nxpk= 0, iat= -1, 277, r1= 1.30, r2= 1.80, r3= 5.06, r4= 5.56, igr1= 333, 334, 335, &end # # 48 ALA QB 87 TRP HZ2 5.06 751 &rst ixpk= 0, nxpk= 0, iat= -1,1144, r1= 1.30, r2= 1.80, r3= 5.06, r4= 5.56, igr1= 622, 623, 624, &end # # 70 ALA QB 65 TRP HZ2 5.06 751 &rst ixpk= 0, nxpk= 0, iat= -1, 855, r1= 1.30, r2= 1.80, r3= 5.06, r4= 5.56, igr1= 911, 912, 913, &end # # 4 ALA QB 43 TRP HH2 6.14 785 &rst ixpk= 0, nxpk= 0, iat= -1, 568, r1= 1.30, r2= 1.80, r3= 6.14, r4= 6.64, igr1= 44, 45, 46, &end # # 26 ALA QB 21 TRP HH2 6.14 785 &rst ixpk= 0, nxpk= 0, iat= -1, 279, r1= 1.30, r2= 1.80, r3= 6.14, r4= 6.64, igr1= 333, 334, 335, &end # # 48 ALA QB 87 TRP HH2 6.14 785 &rst ixpk= 0, nxpk= 0, iat= -1,1146, r1= 1.30, r2= 1.80, r3= 6.14, r4= 6.64, igr1= 622, 623, 624, &end # # 70 ALA QB 65 TRP HH2 6.14 785 &rst ixpk= 0, nxpk= 0, iat= -1, 857, r1= 1.30, r2= 1.80, r3= 6.14, r4= 6.64, igr1= 911, 912, 913, &end # # 5 ALA HN 43 TRP HH2 7.08 472 &rst ixpk= 0, nxpk= 0, iat= 50, 568, r1= 1.30, r2= 1.80, r3= 7.08, r4= 7.58, &end # # 27 ALA HN 21 TRP HH2 7.08 472 &rst ixpk= 0, nxpk= 0, iat= 339, 279, r1= 1.30, r2= 1.80, r3= 7.08, r4= 7.58, &end # # 49 ALA HN 87 TRP HH2 7.08 472 &rst ixpk= 0, nxpk= 0, iat= 628,1146, r1= 1.30, r2= 1.80, r3= 7.08, r4= 7.58, &end # # 71 ALA HN 65 TRP HH2 7.08 472 &rst ixpk= 0, nxpk= 0, iat= 917, 857, r1= 1.30, r2= 1.80, r3= 7.08, r4= 7.58, &end # # 5 ALA HN 43 TRP HZ2 5.57 39 &rst ixpk= 0, nxpk= 0, iat= 50, 566, r1= 1.30, r2= 1.80, r3= 5.57, r4= 6.07, &end # # 27 ALA HN 21 TRP HZ2 5.57 39 &rst ixpk= 0, nxpk= 0, iat= 339, 277, r1= 1.30, r2= 1.80, r3= 5.57, r4= 6.07, &end # # 49 ALA HN 87 TRP HZ2 5.57 39 &rst ixpk= 0, nxpk= 0, iat= 628,1144, r1= 1.30, r2= 1.80, r3= 5.57, r4= 6.07, &end # # 71 ALA HN 65 TRP HZ2 5.57 39 &rst ixpk= 0, nxpk= 0, iat= 917, 855, r1= 1.30, r2= 1.80, r3= 5.57, r4= 6.07, &end # # 5 ALA HN 43 TRP HH2 6.50 792 &rst ixpk= 0, nxpk= 0, iat= 50, 568, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 27 ALA HN 21 TRP HH2 6.50 792 &rst ixpk= 0, nxpk= 0, iat= 339, 279, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 49 ALA HN 87 TRP HH2 6.50 792 &rst ixpk= 0, nxpk= 0, iat= 628,1146, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 71 ALA HN 65 TRP HH2 6.50 792 &rst ixpk= 0, nxpk= 0, iat= 917, 857, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 5 ALA HA 43 TRP HE1 6.50 711 &rst ixpk= 0, nxpk= 0, iat= 52, 563, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 27 ALA HA 21 TRP HE1 6.50 711 &rst ixpk= 0, nxpk= 0, iat= 341, 274, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 49 ALA HA 87 TRP HE1 6.50 711 &rst ixpk= 0, nxpk= 0, iat= 630,1141, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 71 ALA HA 65 TRP HE1 6.50 711 &rst ixpk= 0, nxpk= 0, iat= 919, 852, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 5 ALA HA 43 TRP HZ3 6.54 475 &rst ixpk= 0, nxpk= 0, iat= 52, 570, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, &end # # 27 ALA HA 21 TRP HZ3 6.54 475 &rst ixpk= 0, nxpk= 0, iat= 341, 281, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, &end # # 49 ALA HA 87 TRP HZ3 6.54 475 &rst ixpk= 0, nxpk= 0, iat= 630,1148, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, &end # # 71 ALA HA 65 TRP HZ3 6.54 475 &rst ixpk= 0, nxpk= 0, iat= 919, 859, r1= 1.30, r2= 1.80, r3= 6.54, r4= 7.04, &end # # 5 ALA HA 43 TRP HD1 4.56 705 &rst ixpk= 0, nxpk= 0, iat= 52, 561, r1= 1.30, r2= 1.80, r3= 4.56, r4= 5.06, &end # # 27 ALA HA 21 TRP HD1 4.56 705 &rst ixpk= 0, nxpk= 0, iat= 341, 272, r1= 1.30, r2= 1.80, r3= 4.56, r4= 5.06, &end # # 49 ALA HA 87 TRP HD1 4.56 705 &rst ixpk= 0, nxpk= 0, iat= 630,1139, r1= 1.30, r2= 1.80, r3= 4.56, r4= 5.06, &end # # 71 ALA HA 65 TRP HD1 4.56 705 &rst ixpk= 0, nxpk= 0, iat= 919, 850, r1= 1.30, r2= 1.80, r3= 4.56, r4= 5.06, &end # # 5 ALA HA 43 TRP HH2 5.49 789 &rst ixpk= 0, nxpk= 0, iat= 52, 568, r1= 1.30, r2= 1.80, r3= 5.49, r4= 5.99, &end # # 27 ALA HA 21 TRP HH2 5.49 789 &rst ixpk= 0, nxpk= 0, iat= 341, 279, r1= 1.30, r2= 1.80, r3= 5.49, r4= 5.99, &end # # 49 ALA HA 87 TRP HH2 5.49 789 &rst ixpk= 0, nxpk= 0, iat= 630,1146, r1= 1.30, r2= 1.80, r3= 5.49, r4= 5.99, &end # # 71 ALA HA 65 TRP HH2 5.49 789 &rst ixpk= 0, nxpk= 0, iat= 919, 857, r1= 1.30, r2= 1.80, r3= 5.49, r4= 5.99, &end # # 5 ALA QB 43 TRP HE1 6.69 718 &rst ixpk= 0, nxpk= 0, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 6.69, r4= 7.19, igr1= 54, 55, 56, &end # # 27 ALA QB 21 TRP HE1 6.69 718 &rst ixpk= 0, nxpk= 0, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 6.69, r4= 7.19, igr1= 343, 344, 345, &end # # 49 ALA QB 87 TRP HE1 6.69 718 &rst ixpk= 0, nxpk= 0, iat= -1,1141, r1= 1.30, r2= 1.80, r3= 6.69, r4= 7.19, igr1= 632, 633, 634, &end # # 71 ALA QB 65 TRP HE1 6.69 718 &rst ixpk= 0, nxpk= 0, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 6.69, r4= 7.19, igr1= 921, 922, 923, &end # # 5 ALA QB 43 TRP HZ2 5.39 738 &rst ixpk= 0, nxpk= 0, iat= -1, 566, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 54, 55, 56, &end # # 27 ALA QB 21 TRP HZ2 5.39 738 &rst ixpk= 0, nxpk= 0, iat= -1, 277, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 343, 344, 345, &end # # 49 ALA QB 87 TRP HZ2 5.39 738 &rst ixpk= 0, nxpk= 0, iat= -1,1144, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 632, 633, 634, &end # # 71 ALA QB 65 TRP HZ2 5.39 738 &rst ixpk= 0, nxpk= 0, iat= -1, 855, r1= 1.30, r2= 1.80, r3= 5.39, r4= 5.89, igr1= 921, 922, 923, &end # # 5 ALA QB 43 TRP HH2 7.88 773 &rst ixpk= 0, nxpk= 0, iat= -1, 568, r1= 1.30, r2= 1.80, r3= 7.88, r4= 8.38, igr1= 54, 55, 56, &end # # 27 ALA QB 21 TRP HH2 7.88 773 &rst ixpk= 0, nxpk= 0, iat= -1, 279, r1= 1.30, r2= 1.80, r3= 7.88, r4= 8.38, igr1= 343, 344, 345, &end # # 49 ALA QB 87 TRP HH2 7.88 773 &rst ixpk= 0, nxpk= 0, iat= -1,1146, r1= 1.30, r2= 1.80, r3= 7.88, r4= 8.38, igr1= 632, 633, 634, &end # # 71 ALA QB 65 TRP HH2 7.88 773 &rst ixpk= 0, nxpk= 0, iat= -1, 857, r1= 1.30, r2= 1.80, r3= 7.88, r4= 8.38, igr1= 921, 922, 923, &end # # 6 ALA HA 43 TRP HE1 6.50 819 &rst ixpk= 0, nxpk= 0, iat= 62, 563, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 28 ALA HA 21 TRP HE1 6.50 819 &rst ixpk= 0, nxpk= 0, iat= 351, 274, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 50 ALA HA 87 TRP HE1 6.50 819 &rst ixpk= 0, nxpk= 0, iat= 640,1141, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 72 ALA HA 65 TRP HE1 6.50 819 &rst ixpk= 0, nxpk= 0, iat= 929, 852, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 8 ALA HN 43 TRP HZ3 8.57 758 &rst ixpk= 0, nxpk= 0, iat= 80, 570, r1= 1.30, r2= 1.80, r3= 8.57, r4= 9.07, &end # # 30 ALA HN 21 TRP HZ3 8.57 758 &rst ixpk= 0, nxpk= 0, iat= 369, 281, r1= 1.30, r2= 1.80, r3= 8.57, r4= 9.07, &end # # 52 ALA HN 87 TRP HZ3 8.57 758 &rst ixpk= 0, nxpk= 0, iat= 658,1148, r1= 1.30, r2= 1.80, r3= 8.57, r4= 9.07, &end # # 74 ALA HN 65 TRP HZ3 8.57 758 &rst ixpk= 0, nxpk= 0, iat= 947, 859, r1= 1.30, r2= 1.80, r3= 8.57, r4= 9.07, &end # # 8 ALA HN 43 TRP HH2 7.11 810 &rst ixpk= 0, nxpk= 0, iat= 80, 568, r1= 1.30, r2= 1.80, r3= 7.11, r4= 7.61, &end # # 30 ALA HN 21 TRP HH2 7.11 810 &rst ixpk= 0, nxpk= 0, iat= 369, 279, r1= 1.30, r2= 1.80, r3= 7.11, r4= 7.61, &end # # 52 ALA HN 87 TRP HH2 7.11 810 &rst ixpk= 0, nxpk= 0, iat= 658,1146, r1= 1.30, r2= 1.80, r3= 7.11, r4= 7.61, &end # # 74 ALA HN 65 TRP HH2 7.11 810 &rst ixpk= 0, nxpk= 0, iat= 947, 857, r1= 1.30, r2= 1.80, r3= 7.11, r4= 7.61, &end # # 8 ALA HA 43 TRP HE1 8.00 723 &rst ixpk= 0, nxpk= 0, iat= 82, 563, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, &end # # 30 ALA HA 21 TRP HE1 8.00 723 &rst ixpk= 0, nxpk= 0, iat= 371, 274, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, &end # # 52 ALA HA 87 TRP HE1 8.00 723 &rst ixpk= 0, nxpk= 0, iat= 660,1141, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, &end # # 74 ALA HA 65 TRP HE1 8.00 723 &rst ixpk= 0, nxpk= 0, iat= 949, 852, r1= 1.30, r2= 1.80, r3= 8.00, r4= 8.50, &end # # 16 ILE HA 21 TRP HE1 7.50 723 &rst ixpk= 0, nxpk= 0, iat= 201, 274, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 38 ILE HA 43 TRP HE1 7.50 723 &rst ixpk= 0, nxpk= 0, iat= 490, 563, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 60 ILE HA 65 TRP HE1 7.50 723 &rst ixpk= 0, nxpk= 0, iat= 779, 852, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 82 ILE HA 87 TRP HE1 7.50 723 &rst ixpk= 0, nxpk= 0, iat=1068,1141, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 8 ALA QB 43 TRP HE3 6.00 737 &rst ixpk= 0, nxpk= 0, iat= -1, 572, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 84, 85, 86, &end # # 30 ALA QB 21 TRP HE3 6.00 737 &rst ixpk= 0, nxpk= 0, iat= -1, 283, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 373, 374, 375, &end # # 52 ALA QB 87 TRP HE3 6.00 737 &rst ixpk= 0, nxpk= 0, iat= -1,1150, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 662, 663, 664, &end # # 74 ALA QB 65 TRP HE3 6.00 737 &rst ixpk= 0, nxpk= 0, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 6.00, r4= 6.50, igr1= 951, 952, 953, &end # # 8 ALA QB 43 TRP HE1 5.81 719 &rst ixpk= 0, nxpk= 0, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 5.81, r4= 6.31, igr1= 84, 85, 86, &end # # 30 ALA QB 21 TRP HE1 5.81 719 &rst ixpk= 0, nxpk= 0, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 5.81, r4= 6.31, igr1= 373, 374, 375, &end # # 52 ALA QB 87 TRP HE1 5.81 719 &rst ixpk= 0, nxpk= 0, iat= -1,1141, r1= 1.30, r2= 1.80, r3= 5.81, r4= 6.31, igr1= 662, 663, 664, &end # # 74 ALA QB 65 TRP HE1 5.81 719 &rst ixpk= 0, nxpk= 0, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 5.81, r4= 6.31, igr1= 951, 952, 953, &end # # 8 ALA QB 43 TRP HZ3 5.53 726 &rst ixpk= 0, nxpk= 0, iat= -1, 570, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr1= 84, 85, 86, &end # # 30 ALA QB 21 TRP HZ3 5.53 726 &rst ixpk= 0, nxpk= 0, iat= -1, 281, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr1= 373, 374, 375, &end # # 52 ALA QB 87 TRP HZ3 5.53 726 &rst ixpk= 0, nxpk= 0, iat= -1,1148, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr1= 662, 663, 664, &end # # 74 ALA QB 65 TRP HZ3 5.53 726 &rst ixpk= 0, nxpk= 0, iat= -1, 859, r1= 1.30, r2= 1.80, r3= 5.53, r4= 6.03, igr1= 951, 952, 953, &end # # 8 ALA QB 43 TRP HH2 4.03 726 &rst ixpk= 0, nxpk= 0, iat= -1, 568, r1= 1.30, r2= 1.80, r3= 4.03, r4= 4.53, igr1= 84, 85, 86, &end # # 30 ALA QB 21 TRP HH2 4.03 726 &rst ixpk= 0, nxpk= 0, iat= -1, 279, r1= 1.30, r2= 1.80, r3= 4.03, r4= 4.53, igr1= 373, 374, 375, &end # # 52 ALA QB 87 TRP HH2 4.03 726 &rst ixpk= 0, nxpk= 0, iat= -1,1146, r1= 1.30, r2= 1.80, r3= 4.03, r4= 4.53, igr1= 662, 663, 664, &end # # 74 ALA QB 65 TRP HH2 4.03 726 &rst ixpk= 0, nxpk= 0, iat= -1, 857, r1= 1.30, r2= 1.80, r3= 4.03, r4= 4.53, igr1= 951, 952, 953, &end # # 8 ALA QB 43 TRP HZ2 4.82 733 &rst ixpk= 0, nxpk= 0, iat= -1, 566, r1= 1.30, r2= 1.80, r3= 4.82, r4= 5.32, igr1= 84, 85, 86, &end # # 30 ALA QB 21 TRP HZ2 4.82 733 &rst ixpk= 0, nxpk= 0, iat= -1, 277, r1= 1.30, r2= 1.80, r3= 4.82, r4= 5.32, igr1= 373, 374, 375, &end # # 52 ALA QB 87 TRP HZ2 4.82 733 &rst ixpk= 0, nxpk= 0, iat= -1,1144, r1= 1.30, r2= 1.80, r3= 4.82, r4= 5.32, igr1= 662, 663, 664, &end # # 74 ALA QB 65 TRP HZ2 4.82 733 &rst ixpk= 0, nxpk= 0, iat= -1, 855, r1= 1.30, r2= 1.80, r3= 4.82, r4= 5.32, igr1= 951, 952, 953, &end # # 9 ILE QG2 87 TRP HA 7.53 825 &rst ixpk= 0, nxpk= 0, iat= -1,1133, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 96, 97, 98, &end # # 31 ILE QG2 65 TRP HA 7.53 825 &rst ixpk= 0, nxpk= 0, iat= -1, 844, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 385, 386, 387, &end # # 53 ILE QG2 43 TRP HA 7.53 825 &rst ixpk= 0, nxpk= 0, iat= -1, 555, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 674, 675, 676, &end # # 75 ILE QG2 21 TRP HA 7.53 825 &rst ixpk= 0, nxpk= 0, iat= -1, 266, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 963, 964, 965, &end # # 9 ILE QG2 87 TRP HB2 6.44 169 &rst ixpk= 0, nxpk= 0, iat= -1,1135, r1= 1.30, r2= 1.80, r3= 6.44, r4= 6.94, igr1= 96, 97, 98, &end # # 31 ILE QG2 65 TRP HB2 6.44 169 &rst ixpk= 0, nxpk= 0, iat= -1, 846, r1= 1.30, r2= 1.80, r3= 6.44, r4= 6.94, igr1= 385, 386, 387, &end # # 53 ILE QG2 43 TRP HB2 6.44 169 &rst ixpk= 0, nxpk= 0, iat= -1, 557, r1= 1.30, r2= 1.80, r3= 6.44, r4= 6.94, igr1= 674, 675, 676, &end # # 75 ILE QG2 21 TRP HB2 6.44 169 &rst ixpk= 0, nxpk= 0, iat= -1, 268, r1= 1.30, r2= 1.80, r3= 6.44, r4= 6.94, igr1= 963, 964, 965, &end # # 9 ILE QG2 87 TRP HB3 6.08 168 &rst ixpk= 0, nxpk= 0, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 6.08, r4= 6.58, igr1= 96, 97, 98, &end # # 31 ILE QG2 65 TRP HB3 6.08 168 &rst ixpk= 0, nxpk= 0, iat= -1, 847, r1= 1.30, r2= 1.80, r3= 6.08, r4= 6.58, igr1= 385, 386, 387, &end # # 53 ILE QG2 43 TRP HB3 6.08 168 &rst ixpk= 0, nxpk= 0, iat= -1, 558, r1= 1.30, r2= 1.80, r3= 6.08, r4= 6.58, igr1= 674, 675, 676, &end # # 75 ILE QG2 21 TRP HB3 6.08 168 &rst ixpk= 0, nxpk= 0, iat= -1, 269, r1= 1.30, r2= 1.80, r3= 6.08, r4= 6.58, igr1= 963, 964, 965, &end # # 9 ILE QG2 87 TRP HD1 3.79 743 &rst ixpk= 0, nxpk= 0, iat= -1,1139, r1= 1.30, r2= 1.80, r3= 3.79, r4= 4.29, igr1= 96, 97, 98, &end # # 31 ILE QG2 65 TRP HD1 3.79 743 &rst ixpk= 0, nxpk= 0, iat= -1, 850, r1= 1.30, r2= 1.80, r3= 3.79, r4= 4.29, igr1= 385, 386, 387, &end # # 53 ILE QG2 43 TRP HD1 3.79 743 &rst ixpk= 0, nxpk= 0, iat= -1, 561, r1= 1.30, r2= 1.80, r3= 3.79, r4= 4.29, igr1= 674, 675, 676, &end # # 75 ILE QG2 21 TRP HD1 3.79 743 &rst ixpk= 0, nxpk= 0, iat= -1, 272, r1= 1.30, r2= 1.80, r3= 3.79, r4= 4.29, igr1= 963, 964, 965, &end # # 9 ILE QG2 87 TRP HD1 7.79 743 &rst ixpk= 0, nxpk= 0, iat= -1,1139, r1= 1.30, r2= 1.80, r3= 7.79, r4= 8.29, igr1= 96, 97, 98, &end # # 31 ILE QG2 65 TRP HZ2 7.79 743 &rst ixpk= 0, nxpk= 0, iat= -1, 855, r1= 1.30, r2= 1.80, r3= 7.79, r4= 8.29, igr1= 385, 386, 387, &end # # 53 ILE QG2 43 TRP HZ2 7.79 743 &rst ixpk= 0, nxpk= 0, iat= -1, 566, r1= 1.30, r2= 1.80, r3= 7.79, r4= 8.29, igr1= 674, 675, 676, &end # # 75 ILE QG2 21 TRP HZ2 7.79 743 &rst ixpk= 0, nxpk= 0, iat= -1, 277, r1= 1.30, r2= 1.80, r3= 7.79, r4= 8.29, igr1= 963, 964, 965, &end # # 9 ILE QG2 87 TRP HE3 6.02 767 &rst ixpk= 0, nxpk= 0, iat= -1,1150, r1= 1.30, r2= 1.80, r3= 6.02, r4= 6.52, igr1= 96, 97, 98, &end # # 31 ILE QG2 65 TRP HE3 6.02 767 &rst ixpk= 0, nxpk= 0, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 6.02, r4= 6.52, igr1= 385, 386, 387, &end # # 53 ILE QG2 43 TRP HE3 6.02 767 &rst ixpk= 0, nxpk= 0, iat= -1, 572, r1= 1.30, r2= 1.80, r3= 6.02, r4= 6.52, igr1= 674, 675, 676, &end # # 75 ILE QG2 21 TRP HE3 6.02 767 &rst ixpk= 0, nxpk= 0, iat= -1, 283, r1= 1.30, r2= 1.80, r3= 6.02, r4= 6.52, igr1= 963, 964, 965, &end # # 9 ILE QG2 87 TRP HE1 5.47 713 &rst ixpk= 0, nxpk= 0, iat= -1,1141, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 96, 97, 98, &end # # 31 ILE QG2 65 TRP HE1 5.47 713 &rst ixpk= 0, nxpk= 0, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 385, 386, 387, &end # # 53 ILE QG2 43 TRP HE1 5.47 713 &rst ixpk= 0, nxpk= 0, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 674, 675, 676, &end # # 75 ILE QG2 21 TRP HE1 5.47 713 &rst ixpk= 0, nxpk= 0, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 5.47, r4= 5.97, igr1= 963, 964, 965, &end # # 9 ILE QG2 87 TRP HZ3 8.02 780 &rst ixpk= 0, nxpk= 0, iat= -1,1148, r1= 1.30, r2= 1.80, r3= 8.02, r4= 8.52, igr1= 96, 97, 98, &end # # 31 ILE QG2 65 TRP HZ3 8.02 780 &rst ixpk= 0, nxpk= 0, iat= -1, 859, r1= 1.30, r2= 1.80, r3= 8.02, r4= 8.52, igr1= 385, 386, 387, &end # # 53 ILE QG2 43 TRP HZ3 8.02 780 &rst ixpk= 0, nxpk= 0, iat= -1, 570, r1= 1.30, r2= 1.80, r3= 8.02, r4= 8.52, igr1= 674, 675, 676, &end # # 75 ILE QG2 21 TRP HZ3 8.02 780 &rst ixpk= 0, nxpk= 0, iat= -1, 281, r1= 1.30, r2= 1.80, r3= 8.02, r4= 8.52, igr1= 963, 964, 965, &end # # 9 ILE HG13 87 TRP HE1 7.50 715 &rst ixpk= 0, nxpk= 0, iat= 101,1141, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 31 ILE HG13 65 TRP HE1 7.50 715 &rst ixpk= 0, nxpk= 0, iat= 390, 852, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 53 ILE HG13 43 TRP HE1 7.50 715 &rst ixpk= 0, nxpk= 0, iat= 679, 563, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 75 ILE HG13 21 TRP HE1 7.50 715 &rst ixpk= 0, nxpk= 0, iat= 968, 274, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 9 ILE QD1 87 TRP HD1 7.03 744 &rst ixpk= 0, nxpk= 0, iat= -1,1139, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1= 103, 104, 105, &end # # 31 ILE QD1 65 TRP HD1 7.03 744 &rst ixpk= 0, nxpk= 0, iat= -1, 850, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1= 392, 393, 394, &end # # 53 ILE QD1 43 TRP HD1 7.03 744 &rst ixpk= 0, nxpk= 0, iat= -1, 561, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1= 681, 682, 683, &end # # 75 ILE QD1 21 TRP HD1 7.03 744 &rst ixpk= 0, nxpk= 0, iat= -1, 272, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1= 970, 971, 972, &end # # 9 ILE QD1 43 TRP HE3 6.51 807 &rst ixpk= 0, nxpk= 0, iat= -1, 572, r1= 1.30, r2= 1.80, r3= 6.51, r4= 7.01, igr1= 103, 104, 105, &end # # 31 ILE QD1 21 TRP HE3 6.51 807 &rst ixpk= 0, nxpk= 0, iat= -1, 283, r1= 1.30, r2= 1.80, r3= 6.51, r4= 7.01, igr1= 392, 393, 394, &end # # 53 ILE QD1 87 TRP HE3 6.51 807 &rst ixpk= 0, nxpk= 0, iat= -1,1150, r1= 1.30, r2= 1.80, r3= 6.51, r4= 7.01, igr1= 681, 682, 683, &end # # 75 ILE QD1 65 TRP HE3 6.51 807 &rst ixpk= 0, nxpk= 0, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 6.51, r4= 7.01, igr1= 970, 971, 972, &end # # 9 ILE QD1 43 TRP HE1 7.03 714 &rst ixpk= 0, nxpk= 0, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1= 103, 104, 105, &end # # 31 ILE QD1 21 TRP HE1 7.03 714 &rst ixpk= 0, nxpk= 0, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1= 392, 393, 394, &end # # 53 ILE QD1 87 TRP HE1 7.03 714 &rst ixpk= 0, nxpk= 0, iat= -1,1141, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1= 681, 682, 683, &end # # 75 ILE QD1 65 TRP HE1 7.03 714 &rst ixpk= 0, nxpk= 0, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 7.03, r4= 7.53, igr1= 970, 971, 972, &end # # 9 ILE QD1 43 TRP HH2 7.02 481 &rst ixpk= 0, nxpk= 0, iat= -1, 568, r1= 1.30, r2= 1.80, r3= 7.02, r4= 7.52, igr1= 103, 104, 105, &end # # 31 ILE QD1 21 TRP HH2 7.02 481 &rst ixpk= 0, nxpk= 0, iat= -1, 279, r1= 1.30, r2= 1.80, r3= 7.02, r4= 7.52, igr1= 392, 393, 394, &end # # 53 ILE QD1 87 TRP HH2 7.02 481 &rst ixpk= 0, nxpk= 0, iat= -1,1146, r1= 1.30, r2= 1.80, r3= 7.02, r4= 7.52, igr1= 681, 682, 683, &end # # 75 ILE QD1 65 TRP HH2 7.02 481 &rst ixpk= 0, nxpk= 0, iat= -1, 857, r1= 1.30, r2= 1.80, r3= 7.02, r4= 7.52, igr1= 970, 971, 972, &end # # 9 ILE QD1 43 TRP HZ3 6.92 481 &rst ixpk= 0, nxpk= 0, iat= -1, 570, r1= 1.30, r2= 1.80, r3= 6.92, r4= 7.42, igr1= 103, 104, 105, &end # # 31 ILE QD1 21 TRP HZ3 6.92 481 &rst ixpk= 0, nxpk= 0, iat= -1, 281, r1= 1.30, r2= 1.80, r3= 6.92, r4= 7.42, igr1= 392, 393, 394, &end # # 53 ILE QD1 87 TRP HZ3 6.92 481 &rst ixpk= 0, nxpk= 0, iat= -1,1148, r1= 1.30, r2= 1.80, r3= 6.92, r4= 7.42, igr1= 681, 682, 683, &end # # 75 ILE QD1 65 TRP HZ3 6.92 481 &rst ixpk= 0, nxpk= 0, iat= -1, 859, r1= 1.30, r2= 1.80, r3= 6.92, r4= 7.42, igr1= 970, 971, 972, &end # # 9 ILE QD1 43 TRP HZ2 7.00 745 &rst ixpk= 0, nxpk= 0, iat= -1, 566, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 103, 104, 105, &end # # 31 ILE QD1 21 TRP HZ2 7.00 745 &rst ixpk= 0, nxpk= 0, iat= -1, 277, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 392, 393, 394, &end # # 53 ILE QD1 87 TRP HZ2 7.00 745 &rst ixpk= 0, nxpk= 0, iat= -1,1144, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 681, 682, 683, &end # # 75 ILE QD1 65 TRP HZ2 7.00 745 &rst ixpk= 0, nxpk= 0, iat= -1, 855, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 970, 971, 972, &end # # 10 LYS HB2 87 TRP HD1 8.50 772 &rst ixpk= 0, nxpk= 0, iat= 113,1139, r1= 1.30, r2= 1.80, r3= 8.50, r4= 9.00, &end # # 32 LYS HB2 65 TRP HD1 8.50 772 &rst ixpk= 0, nxpk= 0, iat= 402, 850, r1= 1.30, r2= 1.80, r3= 8.50, r4= 9.00, &end # # 54 LYS HB2 43 TRP HD1 8.50 772 &rst ixpk= 0, nxpk= 0, iat= 691, 561, r1= 1.30, r2= 1.80, r3= 8.50, r4= 9.00, &end # # 76 LYS HB2 21 TRP HD1 8.50 772 &rst ixpk= 0, nxpk= 0, iat= 980, 272, r1= 1.30, r2= 1.80, r3= 8.50, r4= 9.00, &end # # 10 LYS HB3 87 TRP HD1 8.50 772 &rst ixpk= 0, nxpk= 0, iat= 114,1139, r1= 1.30, r2= 1.80, r3= 8.50, r4= 9.00, &end # # 32 LYS HB3 65 TRP HD1 8.50 772 &rst ixpk= 0, nxpk= 0, iat= 403, 850, r1= 1.30, r2= 1.80, r3= 8.50, r4= 9.00, &end # # 54 LYS HB3 43 TRP HD1 8.50 772 &rst ixpk= 0, nxpk= 0, iat= 692, 561, r1= 1.30, r2= 1.80, r3= 8.50, r4= 9.00, &end # # 76 LYS HB3 21 TRP HD1 8.50 772 &rst ixpk= 0, nxpk= 0, iat= 981, 272, r1= 1.30, r2= 1.80, r3= 8.50, r4= 9.00, &end # # 10 LYS HB3 43 TRP HZ2 9.00 772 &rst ixpk= 0, nxpk= 0, iat= 114, 566, r1= 1.30, r2= 1.80, r3= 9.00, r4= 9.50, &end # # 32 LYS HB3 21 TRP HZ2 9.00 772 &rst ixpk= 0, nxpk= 0, iat= 403, 277, r1= 1.30, r2= 1.80, r3= 9.00, r4= 9.50, &end # # 54 LYS HB3 87 TRP HZ2 9.00 772 &rst ixpk= 0, nxpk= 0, iat= 692,1144, r1= 1.30, r2= 1.80, r3= 9.00, r4= 9.50, &end # # 76 LYS HB3 65 TRP HZ2 9.00 772 &rst ixpk= 0, nxpk= 0, iat= 981, 855, r1= 1.30, r2= 1.80, r3= 9.00, r4= 9.50, &end # # 10 LYS HB3 43 TRP HE1 9.00 770 &rst ixpk= 0, nxpk= 0, iat= 114, 563, r1= 1.30, r2= 1.80, r3= 9.00, r4= 9.50, &end # # 32 LYS HB3 21 TRP HE1 9.00 770 &rst ixpk= 0, nxpk= 0, iat= 403, 274, r1= 1.30, r2= 1.80, r3= 9.00, r4= 9.50, &end # # 54 LYS HB3 87 TRP HE1 9.00 770 &rst ixpk= 0, nxpk= 0, iat= 692,1141, r1= 1.30, r2= 1.80, r3= 9.00, r4= 9.50, &end # # 76 LYS HB3 65 TRP HE1 9.00 770 &rst ixpk= 0, nxpk= 0, iat= 981, 852, r1= 1.30, r2= 1.80, r3= 9.00, r4= 9.50, &end # # 3 LYS HB3 43 TRP HH2 9.00 771 &rst ixpk= 0, nxpk= 0, iat= 23, 568, r1= 1.30, r2= 1.80, r3= 9.00, r4= 9.50, &end # # 25 LYS HB3 21 TRP HH2 9.00 771 &rst ixpk= 0, nxpk= 0, iat= 312, 279, r1= 1.30, r2= 1.80, r3= 9.00, r4= 9.50, &end # # 47 LYS HB3 87 TRP HH2 9.00 771 &rst ixpk= 0, nxpk= 0, iat= 601,1146, r1= 1.30, r2= 1.80, r3= 9.00, r4= 9.50, &end # # 69 LYS HB3 65 TRP HH2 9.00 771 &rst ixpk= 0, nxpk= 0, iat= 890, 857, r1= 1.30, r2= 1.80, r3= 9.00, r4= 9.50, &end # # 6 ALA QB 87 TRP HD1 7.38 741 &rst ixpk= 0, nxpk= 0, iat= -1,1139, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr1= 64, 65, 66, &end # # 28 ALA QB 65 TRP HD1 7.38 741 &rst ixpk= 0, nxpk= 0, iat= -1, 850, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr1= 353, 354, 355, &end # # 50 ALA QB 43 TRP HD1 7.38 741 &rst ixpk= 0, nxpk= 0, iat= -1, 561, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr1= 642, 643, 644, &end # # 72 ALA QB 21 TRP HD1 7.38 741 &rst ixpk= 0, nxpk= 0, iat= -1, 272, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, igr1= 931, 932, 933, &end # # 6 ALA QB 43 TRP HE1 8.08 720 &rst ixpk= 0, nxpk= 0, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 8.08, r4= 8.58, igr1= 64, 65, 66, &end # # 28 ALA QB 21 TRP HE1 8.08 720 &rst ixpk= 0, nxpk= 0, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 8.08, r4= 8.58, igr1= 353, 354, 355, &end # # 50 ALA QB 87 TRP HE1 8.08 720 &rst ixpk= 0, nxpk= 0, iat= -1,1141, r1= 1.30, r2= 1.80, r3= 8.08, r4= 8.58, igr1= 642, 643, 644, &end # # 72 ALA QB 65 TRP HE1 8.08 720 &rst ixpk= 0, nxpk= 0, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 8.08, r4= 8.58, igr1= 931, 932, 933, &end # # 6 ALA QB 87 TRP HE1 8.08 720 &rst ixpk= 0, nxpk= 0, iat= -1,1141, r1= 1.30, r2= 1.80, r3= 8.08, r4= 8.58, igr1= 64, 65, 66, &end # # 28 ALA QB 65 TRP HE1 8.08 720 &rst ixpk= 0, nxpk= 0, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 8.08, r4= 8.58, igr1= 353, 354, 355, &end # # 50 ALA QB 43 TRP HE1 8.08 720 &rst ixpk= 0, nxpk= 0, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 8.08, r4= 8.58, igr1= 642, 643, 644, &end # # 72 ALA QB 21 TRP HE1 8.08 720 &rst ixpk= 0, nxpk= 0, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 8.08, r4= 8.58, igr1= 931, 932, 933, &end # # 12 ILE QD1 21 TRP HZ3 9.06 782 &rst ixpk= 0, nxpk= 0, iat= -1, 281, r1= 1.30, r2= 1.80, r3= 9.06, r4= 9.56, igr1= 154, 155, 156, &end # # 34 ILE QD1 43 TRP HZ3 9.06 782 &rst ixpk= 0, nxpk= 0, iat= -1, 570, r1= 1.30, r2= 1.80, r3= 9.06, r4= 9.56, igr1= 443, 444, 445, &end # # 56 ILE QD1 65 TRP HZ3 9.06 782 &rst ixpk= 0, nxpk= 0, iat= -1, 859, r1= 1.30, r2= 1.80, r3= 9.06, r4= 9.56, igr1= 732, 733, 734, &end # # 78 ILE QD1 87 TRP HZ3 9.06 782 &rst ixpk= 0, nxpk= 0, iat= -1,1148, r1= 1.30, r2= 1.80, r3= 9.06, r4= 9.56, igr1=1021,1022,1023, &end # # 12 ILE QD1 21 TRP HH2 9.06 782 &rst ixpk= 0, nxpk= 0, iat= -1, 279, r1= 1.30, r2= 1.80, r3= 9.06, r4= 9.56, igr1= 154, 155, 156, &end # # 34 ILE QD1 43 TRP HH2 9.06 782 &rst ixpk= 0, nxpk= 0, iat= -1, 568, r1= 1.30, r2= 1.80, r3= 9.06, r4= 9.56, igr1= 443, 444, 445, &end # # 56 ILE QD1 65 TRP HH2 9.06 782 &rst ixpk= 0, nxpk= 0, iat= -1, 857, r1= 1.30, r2= 1.80, r3= 9.06, r4= 9.56, igr1= 732, 733, 734, &end # # 78 ILE QD1 87 TRP HH2 9.06 782 &rst ixpk= 0, nxpk= 0, iat= -1,1146, r1= 1.30, r2= 1.80, r3= 9.06, r4= 9.56, igr1=1021,1022,1023, &end # # 13 ALA QB 87 TRP HB3 5.54 798 &rst ixpk= 0, nxpk= 0, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 164, 165, 166, &end # # 35 ALA QB 65 TRP HB3 5.54 798 &rst ixpk= 0, nxpk= 0, iat= -1, 847, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 453, 454, 455, &end # # 57 ALA QB 43 TRP HB3 5.54 798 &rst ixpk= 0, nxpk= 0, iat= -1, 558, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1= 742, 743, 744, &end # # 79 ALA QB 21 TRP HB3 5.54 798 &rst ixpk= 0, nxpk= 0, iat= -1, 269, r1= 1.30, r2= 1.80, r3= 5.54, r4= 6.04, igr1=1031,1032,1033, &end # # 13 ALA QB 87 TRP HD1 6.53 740 &rst ixpk= 0, nxpk= 0, iat= -1,1139, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 164, 165, 166, &end # # 35 ALA QB 65 TRP HD1 6.53 740 &rst ixpk= 0, nxpk= 0, iat= -1, 850, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 453, 454, 455, &end # # 57 ALA QB 43 TRP HD1 6.53 740 &rst ixpk= 0, nxpk= 0, iat= -1, 561, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1= 742, 743, 744, &end # # 79 ALA QB 21 TRP HD1 6.53 740 &rst ixpk= 0, nxpk= 0, iat= -1, 272, r1= 1.30, r2= 1.80, r3= 6.53, r4= 7.03, igr1=1031,1032,1033, &end # # 13 ALA QB 87 TRP HD1 6.56 752 &rst ixpk= 0, nxpk= 0, iat= -1,1139, r1= 1.30, r2= 1.80, r3= 6.56, r4= 7.06, igr1= 164, 165, 166, &end # # 35 ALA QB 65 TRP HD1 6.56 752 &rst ixpk= 0, nxpk= 0, iat= -1, 850, r1= 1.30, r2= 1.80, r3= 6.56, r4= 7.06, igr1= 453, 454, 455, &end # # 57 ALA QB 43 TRP HD1 6.56 752 &rst ixpk= 0, nxpk= 0, iat= -1, 561, r1= 1.30, r2= 1.80, r3= 6.56, r4= 7.06, igr1= 742, 743, 744, &end # # 79 ALA QB 21 TRP HD1 6.56 752 &rst ixpk= 0, nxpk= 0, iat= -1, 272, r1= 1.30, r2= 1.80, r3= 6.56, r4= 7.06, igr1=1031,1032,1033, &end # # 7 ALA QB 43 TRP HE1 8.53 826 &rst ixpk= 0, nxpk= 0, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 8.53, r4= 9.03, igr1= 74, 75, 76, &end # # 29 ALA QB 21 TRP HE1 8.53 826 &rst ixpk= 0, nxpk= 0, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 8.53, r4= 9.03, igr1= 363, 364, 365, &end # # 51 ALA QB 87 TRP HE1 8.53 826 &rst ixpk= 0, nxpk= 0, iat= -1,1141, r1= 1.30, r2= 1.80, r3= 8.53, r4= 9.03, igr1= 652, 653, 654, &end # # 73 ALA QB 65 TRP HE1 8.53 826 &rst ixpk= 0, nxpk= 0, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 8.53, r4= 9.03, igr1= 941, 942, 943, &end # # 15 ILE QG2 21 TRP HZ3 7.02 774 &rst ixpk= 0, nxpk= 0, iat= -1, 281, r1= 1.30, r2= 1.80, r3= 7.02, r4= 7.52, igr1= 186, 187, 188, &end # # 37 ILE QG2 43 TRP HZ3 7.02 774 &rst ixpk= 0, nxpk= 0, iat= -1, 570, r1= 1.30, r2= 1.80, r3= 7.02, r4= 7.52, igr1= 475, 476, 477, &end # # 59 ILE QG2 65 TRP HZ3 7.02 774 &rst ixpk= 0, nxpk= 0, iat= -1, 859, r1= 1.30, r2= 1.80, r3= 7.02, r4= 7.52, igr1= 764, 765, 766, &end # # 81 ILE QG2 87 TRP HZ3 7.02 774 &rst ixpk= 0, nxpk= 0, iat= -1,1148, r1= 1.30, r2= 1.80, r3= 7.02, r4= 7.52, igr1=1053,1054,1055, &end # # 16 ILE HN 21 TRP HN 7.01 739 &rst ixpk= 0, nxpk= 0, iat= 199, 264, r1= 1.30, r2= 1.80, r3= 7.01, r4= 7.51, &end # # 38 ILE HN 43 TRP HN 7.01 739 &rst ixpk= 0, nxpk= 0, iat= 488, 553, r1= 1.30, r2= 1.80, r3= 7.01, r4= 7.51, &end # # 60 ILE HN 65 TRP HN 7.01 739 &rst ixpk= 0, nxpk= 0, iat= 777, 842, r1= 1.30, r2= 1.80, r3= 7.01, r4= 7.51, &end # # 82 ILE HN 87 TRP HN 7.01 739 &rst ixpk= 0, nxpk= 0, iat=1066,1131, r1= 1.30, r2= 1.80, r3= 7.01, r4= 7.51, &end # # 16 ILE HN 21 TRP HE3 5.82 793 &rst ixpk= 0, nxpk= 0, iat= 199, 283, r1= 1.30, r2= 1.80, r3= 5.82, r4= 6.32, &end # # 38 ILE HN 43 TRP HE3 5.82 793 &rst ixpk= 0, nxpk= 0, iat= 488, 572, r1= 1.30, r2= 1.80, r3= 5.82, r4= 6.32, &end # # 60 ILE HN 65 TRP HE3 5.82 793 &rst ixpk= 0, nxpk= 0, iat= 777, 861, r1= 1.30, r2= 1.80, r3= 5.82, r4= 6.32, &end # # 82 ILE HN 87 TRP HE3 5.82 793 &rst ixpk= 0, nxpk= 0, iat=1066,1150, r1= 1.30, r2= 1.80, r3= 5.82, r4= 6.32, &end # # 16 ILE HA 21 TRP HB2 5.56 303 &rst ixpk= 0, nxpk= 0, iat= 201, 268, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, &end # # 38 ILE HA 43 TRP HB2 5.56 303 &rst ixpk= 0, nxpk= 0, iat= 490, 557, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, &end # # 60 ILE HA 65 TRP HB2 5.56 303 &rst ixpk= 0, nxpk= 0, iat= 779, 846, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, &end # # 82 ILE HA 87 TRP HB2 5.56 303 &rst ixpk= 0, nxpk= 0, iat=1068,1135, r1= 1.30, r2= 1.80, r3= 5.56, r4= 6.06, &end # # 16 ILE HA 21 TRP HB3 6.01 302 &rst ixpk= 0, nxpk= 0, iat= 201, 269, r1= 1.30, r2= 1.80, r3= 6.01, r4= 6.51, &end # # 38 ILE HA 43 TRP HB3 6.01 302 &rst ixpk= 0, nxpk= 0, iat= 490, 558, r1= 1.30, r2= 1.80, r3= 6.01, r4= 6.51, &end # # 60 ILE HA 65 TRP HB3 6.01 302 &rst ixpk= 0, nxpk= 0, iat= 779, 847, r1= 1.30, r2= 1.80, r3= 6.01, r4= 6.51, &end # # 82 ILE HA 87 TRP HB3 6.01 302 &rst ixpk= 0, nxpk= 0, iat=1068,1136, r1= 1.30, r2= 1.80, r3= 6.01, r4= 6.51, &end # # 16 ILE HA 21 TRP HN 4.67 747 &rst ixpk= 0, nxpk= 0, iat= 201, 264, r1= 1.30, r2= 1.80, r3= 4.67, r4= 5.17, &end # # 38 ILE HA 43 TRP HN 4.67 747 &rst ixpk= 0, nxpk= 0, iat= 490, 553, r1= 1.30, r2= 1.80, r3= 4.67, r4= 5.17, &end # # 60 ILE HA 65 TRP HN 4.67 747 &rst ixpk= 0, nxpk= 0, iat= 779, 842, r1= 1.30, r2= 1.80, r3= 4.67, r4= 5.17, &end # # 82 ILE HA 87 TRP HN 4.67 747 &rst ixpk= 0, nxpk= 0, iat=1068,1131, r1= 1.30, r2= 1.80, r3= 4.67, r4= 5.17, &end # # 16 ILE HA 21 TRP HE3 3.50 761 &rst ixpk= 0, nxpk= 0, iat= 201, 283, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 38 ILE HA 43 TRP HE3 3.50 761 &rst ixpk= 0, nxpk= 0, iat= 490, 572, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 60 ILE HA 65 TRP HE3 3.50 761 &rst ixpk= 0, nxpk= 0, iat= 779, 861, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 82 ILE HA 87 TRP HE3 3.50 761 &rst ixpk= 0, nxpk= 0, iat=1068,1150, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 16 ILE HA 21 TRP HZ3 4.05 790 &rst ixpk= 0, nxpk= 0, iat= 201, 281, r1= 1.30, r2= 1.80, r3= 4.05, r4= 4.55, &end # # 38 ILE HA 43 TRP HZ3 4.05 790 &rst ixpk= 0, nxpk= 0, iat= 490, 570, r1= 1.30, r2= 1.80, r3= 4.05, r4= 4.55, &end # # 60 ILE HA 65 TRP HZ3 4.05 790 &rst ixpk= 0, nxpk= 0, iat= 779, 859, r1= 1.30, r2= 1.80, r3= 4.05, r4= 4.55, &end # # 82 ILE HA 87 TRP HZ3 4.05 790 &rst ixpk= 0, nxpk= 0, iat=1068,1148, r1= 1.30, r2= 1.80, r3= 4.05, r4= 4.55, &end # # 16 ILE HB 21 TRP HE3 5.72 821 &rst ixpk= 0, nxpk= 0, iat= 203, 283, r1= 1.30, r2= 1.80, r3= 5.72, r4= 6.22, &end # # 38 ILE HB 43 TRP HE3 5.72 821 &rst ixpk= 0, nxpk= 0, iat= 492, 572, r1= 1.30, r2= 1.80, r3= 5.72, r4= 6.22, &end # # 60 ILE HB 65 TRP HE3 5.72 821 &rst ixpk= 0, nxpk= 0, iat= 781, 861, r1= 1.30, r2= 1.80, r3= 5.72, r4= 6.22, &end # # 82 ILE HB 87 TRP HE3 5.72 821 &rst ixpk= 0, nxpk= 0, iat=1070,1150, r1= 1.30, r2= 1.80, r3= 5.72, r4= 6.22, &end # # 16 ILE QG2 21 TRP HN 5.07 734 &rst ixpk= 0, nxpk= 0, iat= -1, 264, r1= 1.30, r2= 1.80, r3= 5.07, r4= 5.57, igr1= 205, 206, 207, &end # # 38 ILE QG2 43 TRP HN 5.07 734 &rst ixpk= 0, nxpk= 0, iat= -1, 553, r1= 1.30, r2= 1.80, r3= 5.07, r4= 5.57, igr1= 494, 495, 496, &end # # 60 ILE QG2 65 TRP HN 5.07 734 &rst ixpk= 0, nxpk= 0, iat= -1, 842, r1= 1.30, r2= 1.80, r3= 5.07, r4= 5.57, igr1= 783, 784, 785, &end # # 82 ILE QG2 87 TRP HN 5.07 734 &rst ixpk= 0, nxpk= 0, iat= -1,1131, r1= 1.30, r2= 1.80, r3= 5.07, r4= 5.57, igr1=1072,1073,1074, &end # # 16 ILE QG2 21 TRP HA 7.00 363 &rst ixpk= 0, nxpk= 0, iat= -1, 266, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 205, 206, 207, &end # # 38 ILE QG2 43 TRP HA 7.00 363 &rst ixpk= 0, nxpk= 0, iat= -1, 555, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 494, 495, 496, &end # # 60 ILE QG2 65 TRP HA 7.00 363 &rst ixpk= 0, nxpk= 0, iat= -1, 844, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1= 783, 784, 785, &end # # 82 ILE QG2 87 TRP HA 7.00 363 &rst ixpk= 0, nxpk= 0, iat= -1,1133, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, igr1=1072,1073,1074, &end # # 16 ILE QG2 21 TRP HB2 5.20 360 &rst ixpk= 0, nxpk= 0, iat= -1, 268, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70, igr1= 205, 206, 207, &end # # 38 ILE QG2 43 TRP HB2 5.20 360 &rst ixpk= 0, nxpk= 0, iat= -1, 557, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70, igr1= 494, 495, 496, &end # # 60 ILE QG2 65 TRP HB2 5.20 360 &rst ixpk= 0, nxpk= 0, iat= -1, 846, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70, igr1= 783, 784, 785, &end # # 82 ILE QG2 87 TRP HB2 5.20 360 &rst ixpk= 0, nxpk= 0, iat= -1,1135, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70, igr1=1072,1073,1074, &end # # 16 ILE QG2 21 TRP HB3 5.64 348 &rst ixpk= 0, nxpk= 0, iat= -1, 269, r1= 1.30, r2= 1.80, r3= 5.64, r4= 6.14, igr1= 205, 206, 207, &end # # 38 ILE QG2 43 TRP HB3 5.64 348 &rst ixpk= 0, nxpk= 0, iat= -1, 558, r1= 1.30, r2= 1.80, r3= 5.64, r4= 6.14, igr1= 494, 495, 496, &end # # 60 ILE QG2 65 TRP HB3 5.64 348 &rst ixpk= 0, nxpk= 0, iat= -1, 847, r1= 1.30, r2= 1.80, r3= 5.64, r4= 6.14, igr1= 783, 784, 785, &end # # 82 ILE QG2 87 TRP HB3 5.64 348 &rst ixpk= 0, nxpk= 0, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 5.64, r4= 6.14, igr1=1072,1073,1074, &end # # 16 ILE QG2 21 TRP HE3 4.54 765 &rst ixpk= 0, nxpk= 0, iat= -1, 283, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 205, 206, 207, &end # # 38 ILE QG2 43 TRP HE3 4.54 765 &rst ixpk= 0, nxpk= 0, iat= -1, 572, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 494, 495, 496, &end # # 60 ILE QG2 65 TRP HE3 4.54 765 &rst ixpk= 0, nxpk= 0, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1= 783, 784, 785, &end # # 82 ILE QG2 87 TRP HE3 4.54 765 &rst ixpk= 0, nxpk= 0, iat= -1,1150, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, igr1=1072,1073,1074, &end # # 16 ILE QG2 21 TRP HE1 7.53 717 &rst ixpk= 0, nxpk= 0, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 205, 206, 207, &end # # 38 ILE QG2 43 TRP HE1 7.53 717 &rst ixpk= 0, nxpk= 0, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 494, 495, 496, &end # # 60 ILE QG2 65 TRP HE1 7.53 717 &rst ixpk= 0, nxpk= 0, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1= 783, 784, 785, &end # # 82 ILE QG2 87 TRP HE1 7.53 717 &rst ixpk= 0, nxpk= 0, iat= -1,1141, r1= 1.30, r2= 1.80, r3= 7.53, r4= 8.03, igr1=1072,1073,1074, &end # # 16 ILE QG2 21 TRP HZ3 5.55 784 &rst ixpk= 0, nxpk= 0, iat= -1, 281, r1= 1.30, r2= 1.80, r3= 5.55, r4= 6.05, igr1= 205, 206, 207, &end # # 38 ILE QG2 43 TRP HZ3 5.55 784 &rst ixpk= 0, nxpk= 0, iat= -1, 570, r1= 1.30, r2= 1.80, r3= 5.55, r4= 6.05, igr1= 494, 495, 496, &end # # 60 ILE QG2 65 TRP HZ3 5.55 784 &rst ixpk= 0, nxpk= 0, iat= -1, 859, r1= 1.30, r2= 1.80, r3= 5.55, r4= 6.05, igr1= 783, 784, 785, &end # # 82 ILE QG2 87 TRP HZ3 5.55 784 &rst ixpk= 0, nxpk= 0, iat= -1,1148, r1= 1.30, r2= 1.80, r3= 5.55, r4= 6.05, igr1=1072,1073,1074, &end # # 16 ILE HG12 21 TRP HE3 7.00 803 &rst ixpk= 0, nxpk= 0, iat= 209, 283, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 38 ILE HG12 43 TRP HE3 7.00 803 &rst ixpk= 0, nxpk= 0, iat= 498, 572, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 60 ILE HG12 65 TRP HE3 7.00 803 &rst ixpk= 0, nxpk= 0, iat= 787, 861, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 82 ILE HG12 87 TRP HE3 7.00 803 &rst ixpk= 0, nxpk= 0, iat=1076,1150, r1= 1.30, r2= 1.80, r3= 7.00, r4= 7.50, &end # # 16 ILE HG13 21 TRP HE3 7.50 803 &rst ixpk= 0, nxpk= 0, iat= 210, 283, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 38 ILE HG13 43 TRP HE3 7.50 803 &rst ixpk= 0, nxpk= 0, iat= 499, 572, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 60 ILE HG13 65 TRP HE3 7.50 803 &rst ixpk= 0, nxpk= 0, iat= 788, 861, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 82 ILE HG13 87 TRP HE3 7.50 803 &rst ixpk= 0, nxpk= 0, iat=1077,1150, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 16 ILE QD1 21 TRP HB2 7.23 359 &rst ixpk= 0, nxpk= 0, iat= -1, 268, r1= 1.30, r2= 1.80, r3= 7.23, r4= 7.73, igr1= 212, 213, 214, &end # # 38 ILE QD1 43 TRP HB2 7.23 359 &rst ixpk= 0, nxpk= 0, iat= -1, 557, r1= 1.30, r2= 1.80, r3= 7.23, r4= 7.73, igr1= 501, 502, 503, &end # # 60 ILE QD1 65 TRP HB2 7.23 359 &rst ixpk= 0, nxpk= 0, iat= -1, 846, r1= 1.30, r2= 1.80, r3= 7.23, r4= 7.73, igr1= 790, 791, 792, &end # # 82 ILE QD1 87 TRP HB2 7.23 359 &rst ixpk= 0, nxpk= 0, iat= -1,1135, r1= 1.30, r2= 1.80, r3= 7.23, r4= 7.73, igr1=1079,1080,1081, &end # # 16 ILE QD1 21 TRP HB3 6.85 358 &rst ixpk= 0, nxpk= 0, iat= -1, 269, r1= 1.30, r2= 1.80, r3= 6.85, r4= 7.35, igr1= 212, 213, 214, &end # # 38 ILE QD1 43 TRP HB3 6.85 358 &rst ixpk= 0, nxpk= 0, iat= -1, 558, r1= 1.30, r2= 1.80, r3= 6.85, r4= 7.35, igr1= 501, 502, 503, &end # # 60 ILE QD1 65 TRP HB3 6.85 358 &rst ixpk= 0, nxpk= 0, iat= -1, 847, r1= 1.30, r2= 1.80, r3= 6.85, r4= 7.35, igr1= 790, 791, 792, &end # # 82 ILE QD1 87 TRP HB3 6.85 358 &rst ixpk= 0, nxpk= 0, iat= -1,1136, r1= 1.30, r2= 1.80, r3= 6.85, r4= 7.35, igr1=1079,1080,1081, &end # # 16 ILE QD1 21 TRP HD1 6.04 756 &rst ixpk= 0, nxpk= 0, iat= -1, 272, r1= 1.30, r2= 1.80, r3= 6.04, r4= 6.54, igr1= 212, 213, 214, &end # # 38 ILE QD1 43 TRP HD1 6.04 756 &rst ixpk= 0, nxpk= 0, iat= -1, 561, r1= 1.30, r2= 1.80, r3= 6.04, r4= 6.54, igr1= 501, 502, 503, &end # # 60 ILE QD1 65 TRP HD1 6.04 756 &rst ixpk= 0, nxpk= 0, iat= -1, 850, r1= 1.30, r2= 1.80, r3= 6.04, r4= 6.54, igr1= 790, 791, 792, &end # # 82 ILE QD1 87 TRP HD1 6.04 756 &rst ixpk= 0, nxpk= 0, iat= -1,1139, r1= 1.30, r2= 1.80, r3= 6.04, r4= 6.54, igr1=1079,1080,1081, &end # # 16 ILE QD1 21 TRP HE3 5.02 766 &rst ixpk= 0, nxpk= 0, iat= -1, 283, r1= 1.30, r2= 1.80, r3= 5.02, r4= 5.52, igr1= 212, 213, 214, &end # # 38 ILE QD1 43 TRP HE3 5.02 766 &rst ixpk= 0, nxpk= 0, iat= -1, 572, r1= 1.30, r2= 1.80, r3= 5.02, r4= 5.52, igr1= 501, 502, 503, &end # # 60 ILE QD1 65 TRP HE3 5.02 766 &rst ixpk= 0, nxpk= 0, iat= -1, 861, r1= 1.30, r2= 1.80, r3= 5.02, r4= 5.52, igr1= 790, 791, 792, &end # # 82 ILE QD1 87 TRP HE3 5.02 766 &rst ixpk= 0, nxpk= 0, iat= -1,1150, r1= 1.30, r2= 1.80, r3= 5.02, r4= 5.52, igr1=1079,1080,1081, &end # # 16 ILE QD1 21 TRP HE1 7.43 716 &rst ixpk= 0, nxpk= 0, iat= -1, 274, r1= 1.30, r2= 1.80, r3= 7.43, r4= 7.93, igr1= 212, 213, 214, &end # # 38 ILE QD1 43 TRP HE1 7.43 716 &rst ixpk= 0, nxpk= 0, iat= -1, 563, r1= 1.30, r2= 1.80, r3= 7.43, r4= 7.93, igr1= 501, 502, 503, &end # # 60 ILE QD1 65 TRP HE1 7.43 716 &rst ixpk= 0, nxpk= 0, iat= -1, 852, r1= 1.30, r2= 1.80, r3= 7.43, r4= 7.93, igr1= 790, 791, 792, &end # # 82 ILE QD1 87 TRP HE1 7.43 716 &rst ixpk= 0, nxpk= 0, iat= -1,1141, r1= 1.30, r2= 1.80, r3= 7.43, r4= 7.93, igr1=1079,1080,1081, &end # # 16 ILE QD1 21 TRP HZ3 5.58 775 &rst ixpk= 0, nxpk= 0, iat= -1, 281, r1= 1.30, r2= 1.80, r3= 5.58, r4= 6.08, igr1= 212, 213, 214, &end # # 38 ILE QD1 43 TRP HZ3 5.58 775 &rst ixpk= 0, nxpk= 0, iat= -1, 570, r1= 1.30, r2= 1.80, r3= 5.58, r4= 6.08, igr1= 501, 502, 503, &end # # 60 ILE QD1 65 TRP HZ3 5.58 775 &rst ixpk= 0, nxpk= 0, iat= -1, 859, r1= 1.30, r2= 1.80, r3= 5.58, r4= 6.08, igr1= 790, 791, 792, &end # # 82 ILE QD1 87 TRP HZ3 5.58 775 &rst ixpk= 0, nxpk= 0, iat= -1,1148, r1= 1.30, r2= 1.80, r3= 5.58, r4= 6.08, igr1=1079,1080,1081, &end # # 17 LYS HA 21 TRP HN 6.04 748 &rst ixpk= 0, nxpk= 0, iat= 220, 264, r1= 1.30, r2= 1.80, r3= 6.04, r4= 6.54, &end # # 39 LYS HA 43 TRP HN 6.04 748 &rst ixpk= 0, nxpk= 0, iat= 509, 553, r1= 1.30, r2= 1.80, r3= 6.04, r4= 6.54, &end # # 61 LYS HA 65 TRP HN 6.04 748 &rst ixpk= 0, nxpk= 0, iat= 798, 842, r1= 1.30, r2= 1.80, r3= 6.04, r4= 6.54, &end # # 83 LYS HA 87 TRP HN 6.04 748 &rst ixpk= 0, nxpk= 0, iat=1087,1131, r1= 1.30, r2= 1.80, r3= 6.04, r4= 6.54, &end # # 19 GLY HA3 21 TRP HN 5.77 709 &rst ixpk= 0, nxpk= 0, iat= 253, 264, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, &end # # 41 GLY HA3 43 TRP HN 5.77 709 &rst ixpk= 0, nxpk= 0, iat= 542, 553, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, &end # # 63 GLY HA3 65 TRP HN 5.77 709 &rst ixpk= 0, nxpk= 0, iat= 831, 842, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, &end # # 85 GLY HA3 87 TRP HN 5.77 709 &rst ixpk= 0, nxpk= 0, iat=1120,1131, r1= 1.30, r2= 1.80, r3= 5.77, r4= 6.27, &end # # 19 GLY HA3 21 TRP HE3 5.41 794 &rst ixpk= 0, nxpk= 0, iat= 253, 283, r1= 1.30, r2= 1.80, r3= 5.41, r4= 5.91, &end # # 41 GLY HA3 43 TRP HE3 5.41 794 &rst ixpk= 0, nxpk= 0, iat= 542, 572, r1= 1.30, r2= 1.80, r3= 5.41, r4= 5.91, &end # # 63 GLY HA3 65 TRP HE3 5.41 794 &rst ixpk= 0, nxpk= 0, iat= 831, 861, r1= 1.30, r2= 1.80, r3= 5.41, r4= 5.91, &end # # 85 GLY HA3 87 TRP HE3 5.41 794 &rst ixpk= 0, nxpk= 0, iat=1120,1150, r1= 1.30, r2= 1.80, r3= 5.41, r4= 5.91, &end # # 19 GLY HA3 21 TRP HE1 9.50 710 &rst ixpk= 0, nxpk= 0, iat= 253, 274, r1= 1.30, r2= 1.80, r3= 9.50, r4=10.00, &end # # 41 GLY HA3 43 TRP HE1 9.50 710 &rst ixpk= 0, nxpk= 0, iat= 542, 563, r1= 1.30, r2= 1.80, r3= 9.50, r4=10.00, &end # # 63 GLY HA3 65 TRP HE1 9.50 710 &rst ixpk= 0, nxpk= 0, iat= 831, 852, r1= 1.30, r2= 1.80, r3= 9.50, r4=10.00, &end # # 85 GLY HA3 87 TRP HE1 9.50 710 &rst ixpk= 0, nxpk= 0, iat=1120,1141, r1= 1.30, r2= 1.80, r3= 9.50, r4=10.00, &end # # 19 GLY HA3 21 TRP HZ3 5.51 788 &rst ixpk= 0, nxpk= 0, iat= 253, 281, r1= 1.30, r2= 1.80, r3= 5.51, r4= 6.01, &end # # 41 GLY HA3 43 TRP HZ3 5.51 788 &rst ixpk= 0, nxpk= 0, iat= 542, 570, r1= 1.30, r2= 1.80, r3= 5.51, r4= 6.01, &end # # 63 GLY HA3 65 TRP HZ3 5.51 788 &rst ixpk= 0, nxpk= 0, iat= 831, 859, r1= 1.30, r2= 1.80, r3= 5.51, r4= 6.01, &end # # 85 GLY HA3 87 TRP HZ3 5.51 788 &rst ixpk= 0, nxpk= 0, iat=1120,1148, r1= 1.30, r2= 1.80, r3= 5.51, r4= 6.01, &end # # 19 GLY HA2 21 TRP HE3 6.08 796 &rst ixpk= 0, nxpk= 0, iat= 252, 283, r1= 1.30, r2= 1.80, r3= 6.08, r4= 6.58, &end # # 41 GLY HA2 43 TRP HE3 6.08 796 &rst ixpk= 0, nxpk= 0, iat= 541, 572, r1= 1.30, r2= 1.80, r3= 6.08, r4= 6.58, &end # # 63 GLY HA2 65 TRP HE3 6.08 796 &rst ixpk= 0, nxpk= 0, iat= 830, 861, r1= 1.30, r2= 1.80, r3= 6.08, r4= 6.58, &end # # 85 GLY HA2 87 TRP HE3 6.08 796 &rst ixpk= 0, nxpk= 0, iat=1119,1150, r1= 1.30, r2= 1.80, r3= 6.08, r4= 6.58, &end # # 19 GLY HA3 21 TRP HZ3 5.98 476 &rst ixpk= 0, nxpk= 0, iat= 253, 281, r1= 1.30, r2= 1.80, r3= 5.98, r4= 6.48, &end # # 41 GLY HA3 43 TRP HZ3 5.98 476 &rst ixpk= 0, nxpk= 0, iat= 542, 570, r1= 1.30, r2= 1.80, r3= 5.98, r4= 6.48, &end # # 63 GLY HA3 65 TRP HZ3 5.98 476 &rst ixpk= 0, nxpk= 0, iat= 831, 859, r1= 1.30, r2= 1.80, r3= 5.98, r4= 6.48, &end # # 85 GLY HA3 87 TRP HZ3 5.98 476 &rst ixpk= 0, nxpk= 0, iat=1120,1148, r1= 1.30, r2= 1.80, r3= 5.98, r4= 6.48, &end # # 20 GLY HN 21 TRP HN 4.54 701 &rst ixpk= 0, nxpk= 0, iat= 257, 264, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, &end # # 42 GLY HN 43 TRP HN 4.54 701 &rst ixpk= 0, nxpk= 0, iat= 546, 553, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, &end # # 64 GLY HN 65 TRP HN 4.54 701 &rst ixpk= 0, nxpk= 0, iat= 835, 842, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, &end # # 86 GLY HN 87 TRP HN 4.54 701 &rst ixpk= 0, nxpk= 0, iat=1124,1131, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, &end # # 20 GLY HN 21 TRP HE3 5.20 759 &rst ixpk= 0, nxpk= 0, iat= 257, 283, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70, &end # # 42 GLY HN 43 TRP HE3 5.20 759 &rst ixpk= 0, nxpk= 0, iat= 546, 572, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70, &end # # 64 GLY HN 65 TRP HE3 5.20 759 &rst ixpk= 0, nxpk= 0, iat= 835, 861, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70, &end # # 86 GLY HN 87 TRP HE3 5.20 759 &rst ixpk= 0, nxpk= 0, iat=1124,1150, r1= 1.30, r2= 1.80, r3= 5.20, r4= 5.70, &end # # 19 GLY HN 21 TRP HZ3 5.59 727 &rst ixpk= 0, nxpk= 0, iat= 250, 281, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, &end # # 41 GLY HN 43 TRP HZ3 5.59 727 &rst ixpk= 0, nxpk= 0, iat= 539, 570, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, &end # # 63 GLY HN 65 TRP HZ3 5.59 727 &rst ixpk= 0, nxpk= 0, iat= 828, 859, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, &end # # 85 GLY HN 87 TRP HZ3 5.59 727 &rst ixpk= 0, nxpk= 0, iat=1117,1148, r1= 1.30, r2= 1.80, r3= 5.59, r4= 6.09, &end # # 20 GLY QA 21 TRP HN 4.30 750 &rst ixpk= 0, nxpk= 0, iat= -1, 264, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.80, igr1= 259, 260, &end # # 42 GLY QA 43 TRP HN 4.30 750 &rst ixpk= 0, nxpk= 0, iat= -1, 553, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.80, igr1= 548, 549, &end # # 64 GLY QA 65 TRP HN 4.30 750 &rst ixpk= 0, nxpk= 0, iat= -1, 842, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.80, igr1= 837, 838, &end # # 86 GLY QA 87 TRP HN 4.30 750 &rst ixpk= 0, nxpk= 0, iat= -1,1131, r1= 1.30, r2= 1.80, r3= 4.30, r4= 4.80, igr1=1126,1127, &end # # 21 TRP HN 21 TRP HA 3.24 73 &rst ixpk= 0, nxpk= 0, iat= 264, 266, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, &end # # 43 TRP HN 43 TRP HA 3.24 73 &rst ixpk= 0, nxpk= 0, iat= 553, 555, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, &end # # 65 TRP HN 65 TRP HA 3.24 73 &rst ixpk= 0, nxpk= 0, iat= 842, 844, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, &end # # 87 TRP HN 87 TRP HA 3.24 73 &rst ixpk= 0, nxpk= 0, iat=1131,1133, r1= 1.30, r2= 1.80, r3= 3.24, r4= 3.74, &end # # 21 TRP HN 21 TRP HB2 4.54 74 &rst ixpk= 0, nxpk= 0, iat= 264, 268, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, &end # # 43 TRP HN 43 TRP HB2 4.54 74 &rst ixpk= 0, nxpk= 0, iat= 553, 557, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, &end # # 65 TRP HN 65 TRP HB2 4.54 74 &rst ixpk= 0, nxpk= 0, iat= 842, 846, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, &end # # 87 TRP HN 87 TRP HB2 4.54 74 &rst ixpk= 0, nxpk= 0, iat=1131,1135, r1= 1.30, r2= 1.80, r3= 4.54, r4= 5.04, &end # # 21 TRP HN 21 TRP HE3 4.05 731 &rst ixpk= 0, nxpk= 0, iat= 264, 283, r1= 1.30, r2= 1.80, r3= 4.05, r4= 4.55, &end # # 43 TRP HN 43 TRP HE3 4.05 731 &rst ixpk= 0, nxpk= 0, iat= 553, 572, r1= 1.30, r2= 1.80, r3= 4.05, r4= 4.55, &end # # 65 TRP HN 65 TRP HE3 4.05 731 &rst ixpk= 0, nxpk= 0, iat= 842, 861, r1= 1.30, r2= 1.80, r3= 4.05, r4= 4.55, &end # # 87 TRP HN 87 TRP HE3 4.05 731 &rst ixpk= 0, nxpk= 0, iat=1131,1150, r1= 1.30, r2= 1.80, r3= 4.05, r4= 4.55, &end # # 21 TRP HA 21 TRP HB2 4.37 70 &rst ixpk= 0, nxpk= 0, iat= 266, 268, r1= 1.30, r2= 1.80, r3= 4.37, r4= 4.87, &end # # 43 TRP HA 43 TRP HB2 4.37 70 &rst ixpk= 0, nxpk= 0, iat= 555, 557, r1= 1.30, r2= 1.80, r3= 4.37, r4= 4.87, &end # # 65 TRP HA 65 TRP HB2 4.37 70 &rst ixpk= 0, nxpk= 0, iat= 844, 846, r1= 1.30, r2= 1.80, r3= 4.37, r4= 4.87, &end # # 87 TRP HA 87 TRP HB2 4.37 70 &rst ixpk= 0, nxpk= 0, iat=1133,1135, r1= 1.30, r2= 1.80, r3= 4.37, r4= 4.87, &end # # 21 TRP HA 21 TRP HB3 3.30 69 &rst ixpk= 0, nxpk= 0, iat= 266, 269, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 43 TRP HA 43 TRP HB3 3.30 69 &rst ixpk= 0, nxpk= 0, iat= 555, 558, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 65 TRP HA 65 TRP HB3 3.30 69 &rst ixpk= 0, nxpk= 0, iat= 844, 847, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 87 TRP HA 87 TRP HB3 3.30 69 &rst ixpk= 0, nxpk= 0, iat=1133,1136, r1= 1.30, r2= 1.80, r3= 3.30, r4= 3.80, &end # # 21 TRP HA 21 TRP HD1 4.50 76 &rst ixpk= 0, nxpk= 0, iat= 266, 272, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 43 TRP HA 43 TRP HD1 4.50 76 &rst ixpk= 0, nxpk= 0, iat= 555, 561, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 65 TRP HA 65 TRP HD1 4.50 76 &rst ixpk= 0, nxpk= 0, iat= 844, 850, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 87 TRP HA 87 TRP HD1 4.50 76 &rst ixpk= 0, nxpk= 0, iat=1133,1139, r1= 1.30, r2= 1.80, r3= 4.50, r4= 5.00, &end # # 21 TRP HA 21 TRP HE3 4.85 468 &rst ixpk= 0, nxpk= 0, iat= 266, 283, r1= 1.30, r2= 1.80, r3= 4.85, r4= 5.35, &end # # 43 TRP HA 43 TRP HE3 4.85 468 &rst ixpk= 0, nxpk= 0, iat= 555, 572, r1= 1.30, r2= 1.80, r3= 4.85, r4= 5.35, &end # # 65 TRP HA 65 TRP HE3 4.85 468 &rst ixpk= 0, nxpk= 0, iat= 844, 861, r1= 1.30, r2= 1.80, r3= 4.85, r4= 5.35, &end # # 87 TRP HA 87 TRP HE3 4.85 468 &rst ixpk= 0, nxpk= 0, iat=1133,1150, r1= 1.30, r2= 1.80, r3= 4.85, r4= 5.35, &end # # 21 TRP HA 21 TRP HE1 7.50 724 &rst ixpk= 0, nxpk= 0, iat= 266, 274, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 43 TRP HA 43 TRP HE1 7.50 724 &rst ixpk= 0, nxpk= 0, iat= 555, 563, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 65 TRP HA 65 TRP HE1 7.50 724 &rst ixpk= 0, nxpk= 0, iat= 844, 852, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 87 TRP HA 87 TRP HE1 7.50 724 &rst ixpk= 0, nxpk= 0, iat=1133,1141, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 21 TRP HB2 21 TRP HB3 2.70 71 &rst ixpk= 0, nxpk= 0, iat= 268, 269, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 43 TRP HB2 43 TRP HB3 2.70 71 &rst ixpk= 0, nxpk= 0, iat= 557, 558, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 65 TRP HB2 65 TRP HB3 2.70 71 &rst ixpk= 0, nxpk= 0, iat= 846, 847, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 87 TRP HB2 87 TRP HB3 2.70 71 &rst ixpk= 0, nxpk= 0, iat=1135,1136, r1= 1.30, r2= 1.80, r3= 2.70, r4= 3.20, &end # # 21 TRP HB2 21 TRP HE3 4.51 466 &rst ixpk= 0, nxpk= 0, iat= 268, 283, r1= 1.30, r2= 1.80, r3= 4.51, r4= 5.01, &end # # 43 TRP HB2 43 TRP HE3 4.51 466 &rst ixpk= 0, nxpk= 0, iat= 557, 572, r1= 1.30, r2= 1.80, r3= 4.51, r4= 5.01, &end # # 65 TRP HB2 65 TRP HE3 4.51 466 &rst ixpk= 0, nxpk= 0, iat= 846, 861, r1= 1.30, r2= 1.80, r3= 4.51, r4= 5.01, &end # # 87 TRP HB2 87 TRP HE3 4.51 466 &rst ixpk= 0, nxpk= 0, iat=1135,1150, r1= 1.30, r2= 1.80, r3= 4.51, r4= 5.01, &end # # 21 TRP HB2 21 TRP HE1 7.38 464 &rst ixpk= 0, nxpk= 0, iat= 268, 274, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, &end # # 43 TRP HB2 43 TRP HE1 7.38 464 &rst ixpk= 0, nxpk= 0, iat= 557, 563, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, &end # # 65 TRP HB2 65 TRP HE1 7.38 464 &rst ixpk= 0, nxpk= 0, iat= 846, 852, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, &end # # 87 TRP HB2 87 TRP HE1 7.38 464 &rst ixpk= 0, nxpk= 0, iat=1135,1141, r1= 1.30, r2= 1.80, r3= 7.38, r4= 7.88, &end # # 21 TRP HB2 21 TRP HZ3 6.51 477 &rst ixpk= 0, nxpk= 0, iat= 268, 281, r1= 1.30, r2= 1.80, r3= 6.51, r4= 7.01, &end # # 43 TRP HB2 43 TRP HZ3 6.51 477 &rst ixpk= 0, nxpk= 0, iat= 557, 570, r1= 1.30, r2= 1.80, r3= 6.51, r4= 7.01, &end # # 65 TRP HB2 65 TRP HZ3 6.51 477 &rst ixpk= 0, nxpk= 0, iat= 846, 859, r1= 1.30, r2= 1.80, r3= 6.51, r4= 7.01, &end # # 87 TRP HB2 87 TRP HZ3 6.51 477 &rst ixpk= 0, nxpk= 0, iat=1135,1148, r1= 1.30, r2= 1.80, r3= 6.51, r4= 7.01, &end # # 21 TRP HB3 21 TRP HD1 4.28 75 &rst ixpk= 0, nxpk= 0, iat= 269, 272, r1= 1.30, r2= 1.80, r3= 4.28, r4= 4.78, &end # # 43 TRP HB3 43 TRP HD1 4.28 75 &rst ixpk= 0, nxpk= 0, iat= 558, 561, r1= 1.30, r2= 1.80, r3= 4.28, r4= 4.78, &end # # 65 TRP HB3 65 TRP HD1 4.28 75 &rst ixpk= 0, nxpk= 0, iat= 847, 850, r1= 1.30, r2= 1.80, r3= 4.28, r4= 4.78, &end # # 87 TRP HB3 87 TRP HD1 4.28 75 &rst ixpk= 0, nxpk= 0, iat=1136,1139, r1= 1.30, r2= 1.80, r3= 4.28, r4= 4.78, &end # # 21 TRP HB3 21 TRP HE3 4.67 467 &rst ixpk= 0, nxpk= 0, iat= 269, 283, r1= 1.30, r2= 1.80, r3= 4.67, r4= 5.17, &end # # 43 TRP HB3 43 TRP HE3 4.67 467 &rst ixpk= 0, nxpk= 0, iat= 558, 572, r1= 1.30, r2= 1.80, r3= 4.67, r4= 5.17, &end # # 65 TRP HB3 65 TRP HE3 4.67 467 &rst ixpk= 0, nxpk= 0, iat= 847, 861, r1= 1.30, r2= 1.80, r3= 4.67, r4= 5.17, &end # # 87 TRP HB3 87 TRP HE3 4.67 467 &rst ixpk= 0, nxpk= 0, iat=1136,1150, r1= 1.30, r2= 1.80, r3= 4.67, r4= 5.17, &end # # 21 TRP HB3 21 TRP HE1 7.50 465 &rst ixpk= 0, nxpk= 0, iat= 269, 274, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 43 TRP HB3 43 TRP HE1 7.50 465 &rst ixpk= 0, nxpk= 0, iat= 558, 563, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 65 TRP HB3 65 TRP HE1 7.50 465 &rst ixpk= 0, nxpk= 0, iat= 847, 852, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 87 TRP HB3 87 TRP HE1 7.50 465 &rst ixpk= 0, nxpk= 0, iat=1136,1141, r1= 1.30, r2= 1.80, r3= 7.50, r4= 8.00, &end # # 21 TRP HD1 21 TRP HE1 3.46 461 &rst ixpk= 0, nxpk= 0, iat= 272, 274, r1= 1.30, r2= 1.80, r3= 3.46, r4= 3.96, &end # # 43 TRP HD1 43 TRP HE1 3.46 461 &rst ixpk= 0, nxpk= 0, iat= 561, 563, r1= 1.30, r2= 1.80, r3= 3.46, r4= 3.96, &end # # 65 TRP HD1 65 TRP HE1 3.46 461 &rst ixpk= 0, nxpk= 0, iat= 850, 852, r1= 1.30, r2= 1.80, r3= 3.46, r4= 3.96, &end # # 87 TRP HD1 87 TRP HE1 3.46 461 &rst ixpk= 0, nxpk= 0, iat=1139,1141, r1= 1.30, r2= 1.80, r3= 3.46, r4= 3.96, &end # # 21 TRP HE3 21 TRP HZ3 3.50 469 &rst ixpk= 0, nxpk= 0, iat= 283, 281, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 43 TRP HE3 43 TRP HZ3 3.50 469 &rst ixpk= 0, nxpk= 0, iat= 572, 570, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 65 TRP HE3 65 TRP HZ3 3.50 469 &rst ixpk= 0, nxpk= 0, iat= 861, 859, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 87 TRP HE3 87 TRP HZ3 3.50 469 &rst ixpk= 0, nxpk= 0, iat=1150,1148, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 21 TRP HE1 21 TRP HH2 6.50 725 &rst ixpk= 0, nxpk= 0, iat= 274, 279, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 43 TRP HE1 43 TRP HH2 6.50 725 &rst ixpk= 0, nxpk= 0, iat= 563, 568, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 65 TRP HE1 65 TRP HH2 6.50 725 &rst ixpk= 0, nxpk= 0, iat= 852, 857, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 87 TRP HE1 87 TRP HH2 6.50 725 &rst ixpk= 0, nxpk= 0, iat=1141,1146, r1= 1.30, r2= 1.80, r3= 6.50, r4= 7.00, &end # # 21 TRP HZ2 21 TRP HH2 3.50 728 &rst ixpk= 0, nxpk= 0, iat= 277, 279, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 43 TRP HZ2 43 TRP HH2 3.50 728 &rst ixpk= 0, nxpk= 0, iat= 566, 568, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 65 TRP HZ2 65 TRP HH2 3.50 728 &rst ixpk= 0, nxpk= 0, iat= 855, 857, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end # # 87 TRP HZ2 87 TRP HH2 3.50 728 &rst ixpk= 0, nxpk= 0, iat=1144,1146, r1= 1.30, r2= 1.80, r3= 3.50, r4= 4.00, &end Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ACE 1 3HH3 ACE 1 -22.654 3.757 2.963 2 H2 ACE 1 1HH3 ACE 1 -23.587 3.045 1.716 3 H3 ACE 1 2HH3 ACE 1 -23.330 2.067 3.116 4 H ALA 2 H ALA 2 -22.530 0.512 1.537 5 HA ALA 2 HA ALA 2 -19.723 0.904 0.589 6 HB1 ALA 2 1HB ALA 2 -19.655 -1.517 0.483 7 HB2 ALA 2 2HB ALA 2 -20.284 -1.104 2.134 8 HB3 ALA 2 3HB ALA 2 -21.382 -1.611 0.893 9 H LYS 3 H LYS 3 -22.721 1.364 -0.441 10 HA LYS 3 HA LYS 3 -22.985 0.115 -2.945 11 HB2 LYS 3 2HB LYS 3 -24.494 1.692 -1.484 12 HB3 LYS 3 3HB LYS 3 -23.882 3.023 -2.236 13 HG2 LYS 3 2HG LYS 3 -25.192 0.530 -3.574 14 HG3 LYS 3 3HG LYS 3 -25.977 2.107 -3.158 15 HD2 LYS 3 2HD LYS 3 -24.014 1.621 -5.318 16 HD3 LYS 3 3HD LYS 3 -25.658 1.958 -5.564 17 HE2 LYS 3 2HE LYS 3 -23.779 3.899 -4.202 18 HE3 LYS 3 3HE LYS 3 -23.778 3.785 -5.926 19 HZ1 LYS 3 3HZ LYS 3 -26.192 4.552 -5.783 20 HZ2 LYS 3 1HZ LYS 3 -26.018 4.723 -4.255 21 HZ3 LYS 3 2HZ LYS 3 -25.023 5.588 -5.274 22 H ALA 4 H ALA 4 -20.963 2.957 -2.090 23 HA ALA 4 HA ALA 4 -20.213 3.451 -4.835 24 HB1 ALA 4 1HB ALA 4 -20.038 5.011 -2.756 25 HB2 ALA 4 2HB ALA 4 -18.470 4.187 -2.495 26 HB3 ALA 4 3HB ALA 4 -18.903 5.101 -4.024 27 H ALA 5 H ALA 5 -19.404 0.514 -3.159 28 HA ALA 5 HA ALA 5 -16.793 0.539 -3.006 29 HB1 ALA 5 1HB ALA 5 -16.977 -1.918 -3.121 30 HB2 ALA 5 2HB ALA 5 -18.244 -1.124 -2.076 31 HB3 ALA 5 3HB ALA 5 -18.785 -1.722 -3.550 32 H ALA 6 H ALA 6 -18.686 -0.692 -5.800 33 HA ALA 6 HA ALA 6 -16.369 -1.113 -7.419 34 HB1 ALA 6 1HB ALA 6 -17.786 -1.779 -9.133 35 HB2 ALA 6 2HB ALA 6 -18.576 -2.332 -7.797 36 HB3 ALA 6 3HB ALA 6 -19.063 -0.734 -8.646 37 H ALA 7 H ALA 7 -17.186 1.875 -6.454 38 HA ALA 7 HA ALA 7 -15.931 2.930 -8.866 39 HB1 ALA 7 1HB ALA 7 -17.314 4.707 -8.295 40 HB2 ALA 7 2HB ALA 7 -17.008 4.583 -6.591 41 HB3 ALA 7 3HB ALA 7 -15.668 5.027 -7.699 42 H ALA 8 H ALA 8 -15.482 3.457 -5.352 43 HA ALA 8 HA ALA 8 -12.918 3.942 -5.069 44 HB1 ALA 8 1HB ALA 8 -13.189 3.495 -2.787 45 HB2 ALA 8 2HB ALA 8 -14.777 3.984 -3.351 46 HB3 ALA 8 3HB ALA 8 -14.448 2.253 -3.117 47 H ILE 9 H ILE 9 -14.047 0.550 -4.911 48 HA ILE 9 HA ILE 9 -11.355 -0.413 -4.832 49 HB ILE 9 HB ILE 9 -14.143 -1.531 -4.726 50 HG12 ILE 9 2HG1 ILE 9 -13.287 -2.316 -2.476 51 HG13 ILE 9 3HG1 ILE 9 -11.721 -1.551 -2.862 52 HG21 ILE 9 1HG2 ILE 9 -13.088 -3.166 -5.918 53 HG22 ILE 9 2HG2 ILE 9 -11.733 -3.210 -4.800 54 HG23 ILE 9 3HG2 ILE 9 -13.448 -3.631 -4.261 55 HD11 ILE 9 3HD1 ILE 9 -14.263 0.088 -2.698 56 HD12 ILE 9 1HD1 ILE 9 -13.180 -0.310 -1.323 57 HD13 ILE 9 2HD1 ILE 9 -12.468 0.558 -2.688 58 H LYS 10 H LYS 10 -13.850 -0.121 -7.373 59 HA LYS 10 HA LYS 10 -12.752 -1.908 -9.244 60 HB2 LYS 10 2HB LYS 10 -15.024 -1.020 -9.226 61 HB3 LYS 10 3HB LYS 10 -14.332 0.513 -9.742 62 HG2 LYS 10 2HG LYS 10 -13.357 -0.807 -11.721 63 HG3 LYS 10 3HG LYS 10 -14.359 -2.161 -11.254 64 HD2 LYS 10 2HD LYS 10 -15.303 -1.104 -13.084 65 HD3 LYS 10 3HD LYS 10 -16.405 -0.926 -11.767 66 HE2 LYS 10 2HE LYS 10 -16.595 1.057 -12.860 67 HE3 LYS 10 3HE LYS 10 -15.467 1.506 -11.559 68 HZ1 LYS 10 3HZ LYS 10 -13.687 1.661 -12.925 69 HZ2 LYS 10 1HZ LYS 10 -14.414 0.782 -14.071 70 HZ3 LYS 10 2HZ LYS 10 -14.820 2.312 -13.845 71 H ALA 11 H ALA 11 -12.437 1.421 -8.628 72 HA ALA 11 HA ALA 11 -10.400 2.235 -10.208 73 HB1 ALA 11 1HB ALA 11 -11.550 3.910 -8.780 74 HB2 ALA 11 2HB ALA 11 -10.594 3.262 -7.322 75 HB3 ALA 11 3HB ALA 11 -9.789 4.009 -8.693 76 H ILE 12 H ILE 12 -9.431 1.524 -6.810 77 HA ILE 12 HA ILE 12 -6.785 1.301 -7.382 78 HB ILE 12 HB ILE 12 -6.663 0.128 -5.148 79 HG12 ILE 12 2HG1 ILE 12 -9.502 0.886 -4.639 80 HG13 ILE 12 3HG1 ILE 12 -9.215 -0.682 -5.427 81 HG21 ILE 12 1HG2 ILE 12 -7.116 1.903 -3.848 82 HG22 ILE 12 2HG2 ILE 12 -6.232 2.454 -5.207 83 HG23 ILE 12 3HG2 ILE 12 -7.838 2.832 -5.105 84 HD11 ILE 12 3HD1 ILE 12 -8.126 -1.583 -3.689 85 HD12 ILE 12 1HD1 ILE 12 -7.574 -0.161 -2.968 86 HD13 ILE 12 2HD1 ILE 12 -9.371 -0.583 -2.847 87 H ALA 13 H ALA 13 -9.197 -1.457 -7.483 88 HA ALA 13 HA ALA 13 -7.405 -3.613 -7.186 89 HB1 ALA 13 1HB ALA 13 -9.381 -4.928 -8.044 90 HB2 ALA 13 2HB ALA 13 -9.986 -3.521 -7.052 91 HB3 ALA 13 3HB ALA 13 -9.889 -3.408 -8.804 92 H ALA 14 H ALA 14 -8.133 -1.804 -10.022 93 HA ALA 14 HA ALA 14 -6.694 -3.405 -11.903 94 HB1 ALA 14 1HB ALA 14 -8.212 -1.743 -12.777 95 HB2 ALA 14 2HB ALA 14 -7.562 -0.590 -11.743 96 HB3 ALA 14 3HB ALA 14 -6.563 -1.274 -13.145 97 H ILE 15 H ILE 15 -5.669 -0.416 -10.420 98 HA ILE 15 HA ILE 15 -2.944 -0.281 -10.820 99 HB ILE 15 HB ILE 15 -3.662 0.403 -8.124 100 HG12 ILE 15 2HG1 ILE 15 -5.763 0.811 -9.345 101 HG13 ILE 15 3HG1 ILE 15 -5.066 2.174 -8.525 102 HG21 ILE 15 1HG2 ILE 15 -2.311 2.310 -8.649 103 HG22 ILE 15 2HG2 ILE 15 -1.477 0.832 -9.125 104 HG23 ILE 15 3HG2 ILE 15 -2.199 1.885 -10.333 105 HD11 ILE 15 3HD1 ILE 15 -4.217 3.017 -10.637 106 HD12 ILE 15 1HD1 ILE 15 -4.883 1.697 -11.544 107 HD13 ILE 15 2HD1 ILE 15 -6.016 2.829 -10.673 108 H ILE 16 H ILE 16 -4.646 -1.918 -8.252 109 HA ILE 16 HA ILE 16 -2.270 -2.913 -7.004 110 HB ILE 16 HB ILE 16 -5.211 -3.441 -6.623 111 HG12 ILE 16 2HG1 ILE 16 -3.026 -2.159 -4.946 112 HG13 ILE 16 3HG1 ILE 16 -4.105 -1.234 -5.958 113 HG21 ILE 16 1HG2 ILE 16 -4.868 -4.565 -4.593 114 HG22 ILE 16 2HG2 ILE 16 -4.170 -5.516 -5.948 115 HG23 ILE 16 3HG2 ILE 16 -3.137 -4.580 -4.867 116 HD11 ILE 16 3HD1 ILE 16 -4.722 -2.555 -3.298 117 HD12 ILE 16 1HD1 ILE 16 -5.210 -0.901 -3.916 118 HD13 ILE 16 2HD1 ILE 16 -5.932 -2.390 -4.439 119 H LYS 17 H LYS 17 -4.721 -4.823 -9.220 120 HA LYS 17 HA LYS 17 -3.091 -7.025 -9.254 121 HB2 LYS 17 2HB LYS 17 -4.971 -5.793 -11.267 122 HB3 LYS 17 3HB LYS 17 -3.940 -6.986 -11.931 123 HG2 LYS 17 2HG LYS 17 -4.712 -8.576 -10.124 124 HG3 LYS 17 3HG LYS 17 -5.758 -7.336 -9.518 125 HD2 LYS 17 2HD LYS 17 -7.119 -7.490 -11.593 126 HD3 LYS 17 3HD LYS 17 -5.968 -8.599 -12.313 127 HE2 LYS 17 2HE LYS 17 -6.447 -10.299 -10.564 128 HE3 LYS 17 3HE LYS 17 -7.613 -9.153 -9.826 129 HZ1 LYS 17 3HZ LYS 17 -8.599 -10.773 -11.382 130 HZ2 LYS 17 1HZ LYS 17 -9.125 -9.369 -11.674 131 HZ3 LYS 17 2HZ LYS 17 -7.900 -10.017 -12.564 132 H ALA 18 H ALA 18 -2.514 -4.140 -11.410 133 HA ALA 18 HA ALA 18 -0.202 -5.502 -12.441 134 HB1 ALA 18 1HB ALA 18 -1.236 -4.421 -13.931 135 HB2 ALA 18 2HB ALA 18 -1.564 -2.929 -12.921 136 HB3 ALA 18 3HB ALA 18 0.080 -3.293 -13.450 137 H GLY 19 H GLY 19 -0.713 -3.891 -9.470 138 HA2 GLY 19 2HA GLY 19 1.837 -2.608 -9.066 139 HA3 GLY 19 3HA GLY 19 0.640 -2.956 -7.801 140 H GLY 20 H GLY 20 2.576 -3.159 -6.793 141 HA2 GLY 20 2HA GLY 20 3.285 -6.083 -6.602 142 HA3 GLY 20 3HA GLY 20 4.438 -4.808 -6.286 143 H TRP 21 H TRP 21 1.016 -4.858 -5.146 144 HA TRP 21 HA TRP 21 1.670 -4.185 -2.394 145 HB2 TRP 21 2HB TRP 21 -0.754 -4.576 -4.025 146 HB3 TRP 21 3HB TRP 21 -0.743 -4.721 -2.240 147 HD1 TRP 21 1HD TRP 21 0.090 -2.631 -0.834 148 HE1 TRP 21 1HE TRP 21 0.033 -0.041 -1.343 149 HE3 TRP 21 3HE TRP 21 -0.760 -2.770 -5.767 150 HZ2 TRP 21 2HZ TRP 21 -0.362 1.626 -3.628 151 HZ3 TRP 21 3HZ TRP 21 -1.017 -0.660 -7.193 152 HH2 TRP 21 2HH TRP 21 -0.745 1.545 -6.023 153 HN1 NH2 22 2HN NH2 22 1.290 -8.293 -2.859 154 HN2 NH2 22 H NH2 22 1.101 -7.298 -4.281 155 H1 ACE 23 3HH3 ACE 23 8.326 -1.275 -0.500 156 H2 ACE 23 1HH3 ACE 23 9.154 -0.108 -1.534 157 H3 ACE 23 2HH3 ACE 23 9.593 -0.317 0.118 158 H ALA 24 H ALA 24 6.210 -0.254 -0.294 159 HA ALA 24 HA ALA 24 4.536 1.048 0.184 160 HB1 ALA 24 1HB ALA 24 5.859 0.849 2.324 161 HB2 ALA 24 2HB ALA 24 6.475 2.466 1.903 162 HB3 ALA 24 3HB ALA 24 4.703 2.128 2.176 163 H LYS 25 H LYS 25 6.954 2.727 -1.730 164 HA LYS 25 HA LYS 25 6.075 5.374 -1.502 165 HB2 LYS 25 2HB LYS 25 8.099 4.209 -2.821 166 HB3 LYS 25 3HB LYS 25 6.780 3.864 -3.975 167 HG2 LYS 25 2HG LYS 25 7.677 5.912 -4.763 168 HG3 LYS 25 3HG LYS 25 6.386 6.574 -3.923 169 HD2 LYS 25 2HD LYS 25 7.891 7.090 -1.976 170 HD3 LYS 25 3HD LYS 25 9.176 6.203 -2.827 171 HE2 LYS 25 2HE LYS 25 9.102 7.810 -4.680 172 HE3 LYS 25 3HE LYS 25 7.838 8.728 -3.977 173 HZ1 LYS 25 3HZ LYS 25 10.040 9.605 -3.504 174 HZ2 LYS 25 1HZ LYS 25 9.336 9.134 -2.070 175 HZ3 LYS 25 2HZ LYS 25 10.482 8.232 -2.672 176 H ALA 26 H ALA 26 4.559 2.680 -3.235 177 HA ALA 26 HA ALA 26 2.613 4.493 -4.610 178 HB1 ALA 26 1HB ALA 26 3.363 2.485 -5.741 179 HB2 ALA 26 2HB ALA 26 2.821 1.428 -4.382 180 HB3 ALA 26 3HB ALA 26 1.670 2.376 -5.434 181 H ALA 27 H ALA 27 2.720 2.019 -2.189 182 HA ALA 27 HA ALA 27 0.198 1.712 -1.284 183 HB1 ALA 27 1HB ALA 27 1.065 1.284 0.937 184 HB2 ALA 27 2HB ALA 27 2.060 0.405 -0.306 185 HB3 ALA 27 3HB ALA 27 2.634 1.849 0.554 186 H ALA 28 H ALA 28 2.284 4.126 0.256 187 HA ALA 28 HA ALA 28 -0.155 5.307 1.353 188 HB1 ALA 28 1HB ALA 28 1.973 5.243 2.693 189 HB2 ALA 28 2HB ALA 28 2.796 6.063 1.413 190 HB3 ALA 28 3HB ALA 28 1.376 6.879 2.389 191 H ALA 29 H ALA 29 0.033 5.363 -1.608 192 HA ALA 29 HA ALA 29 -0.614 8.104 -2.030 193 HB1 ALA 29 1HB ALA 29 0.514 8.334 -4.118 194 HB2 ALA 29 2HB ALA 29 1.676 7.607 -2.988 195 HB3 ALA 29 3HB ALA 29 0.837 6.589 -4.071 196 H ALA 30 H ALA 30 -1.082 4.781 -3.107 197 HA ALA 30 HA ALA 30 -3.610 5.144 -4.400 198 HB1 ALA 30 1HB ALA 30 -1.912 3.392 -4.756 199 HB2 ALA 30 2HB ALA 30 -2.217 2.751 -3.158 200 HB3 ALA 30 3HB ALA 30 -3.562 2.671 -4.303 201 H ILE 31 H ILE 31 -2.656 3.643 -1.152 202 HA ILE 31 HA ILE 31 -5.353 3.550 -0.316 203 HB ILE 31 HB ILE 31 -2.616 3.043 0.896 204 HG12 ILE 31 2HG1 ILE 31 -3.918 0.809 1.393 205 HG13 ILE 31 3HG1 ILE 31 -5.213 1.345 0.447 206 HG21 ILE 31 1HG2 ILE 31 -5.256 3.148 2.287 207 HG22 ILE 31 2HG2 ILE 31 -3.922 2.179 2.859 208 HG23 ILE 31 3HG2 ILE 31 -3.608 3.947 2.750 209 HD11 ILE 31 3HD1 ILE 31 -2.290 0.784 -0.489 210 HD12 ILE 31 1HD1 ILE 31 -3.694 -0.138 -0.870 211 HD13 ILE 31 2HD1 ILE 31 -3.583 1.548 -1.482 212 H LYS 32 H LYS 32 -2.808 6.015 0.032 213 HA LYS 32 HA LYS 32 -4.148 7.519 1.988 214 HB2 LYS 32 2HB LYS 32 -1.830 7.935 1.346 215 HB3 LYS 32 3HB LYS 32 -2.299 8.285 -0.298 216 HG2 LYS 32 2HG LYS 32 -3.612 10.228 0.479 217 HG3 LYS 32 3HG LYS 32 -3.389 9.833 2.126 218 HD2 LYS 32 2HD LYS 32 -0.800 10.190 1.502 219 HD3 LYS 32 3HD LYS 32 -1.445 10.854 0.054 220 HE2 LYS 32 2HE LYS 32 -2.059 11.790 2.980 221 HE3 LYS 32 3HE LYS 32 -0.781 12.440 1.963 222 HZ1 LYS 32 3HZ LYS 32 -3.728 12.790 1.741 223 HZ2 LYS 32 1HZ LYS 32 -2.574 13.808 1.225 224 HZ3 LYS 32 2HZ LYS 32 -2.799 12.681 0.305 225 H ALA 33 H ALA 33 -4.811 7.502 -1.445 226 HA ALA 33 HA ALA 33 -6.735 9.442 -1.388 227 HB1 ALA 33 1HB ALA 33 -7.403 8.642 -3.605 228 HB2 ALA 33 2HB ALA 33 -5.725 9.035 -3.496 229 HB3 ALA 33 3HB ALA 33 -6.253 7.221 -3.327 230 H ILE 34 H ILE 34 -7.326 5.832 -1.611 231 HA ILE 34 HA ILE 34 -10.088 6.204 -1.532 232 HB ILE 34 HB ILE 34 -10.031 3.791 -0.927 233 HG12 ILE 34 2HG1 ILE 34 -7.383 3.656 -2.401 234 HG13 ILE 34 3HG1 ILE 34 -7.300 3.871 -0.649 235 HG21 ILE 34 1HG2 ILE 34 -10.739 4.778 -3.188 236 HG22 ILE 34 2HG2 ILE 34 -9.033 4.523 -3.655 237 HG23 ILE 34 3HG2 ILE 34 -10.071 3.162 -3.168 238 HD11 ILE 34 3HD1 ILE 34 -9.018 1.738 -1.763 239 HD12 ILE 34 1HD1 ILE 34 -7.261 1.511 -1.362 240 HD13 ILE 34 2HD1 ILE 34 -8.358 1.813 -0.107 241 H ALA 35 H ALA 35 -7.664 5.286 1.188 242 HA ALA 35 HA ALA 35 -9.426 4.487 3.009 243 HB1 ALA 35 1HB ALA 35 -7.128 4.152 3.012 244 HB2 ALA 35 2HB ALA 35 -6.731 5.897 3.347 245 HB3 ALA 35 3HB ALA 35 -7.658 4.806 4.517 246 H ALA 36 H ALA 36 -9.129 7.687 1.938 247 HA ALA 36 HA ALA 36 -10.240 9.030 4.329 248 HB1 ALA 36 1HB ALA 36 -10.397 10.934 3.043 249 HB2 ALA 36 2HB ALA 36 -8.773 10.333 3.187 250 HB3 ALA 36 3HB ALA 36 -9.543 10.220 1.576 251 H ILE 37 H ILE 37 -11.225 8.111 1.019 252 HA ILE 37 HA ILE 37 -13.887 8.942 1.288 253 HB ILE 37 HB ILE 37 -12.433 7.076 -0.544 254 HG12 ILE 37 2HG1 ILE 37 -13.499 8.752 -2.260 255 HG13 ILE 37 3HG1 ILE 37 -13.904 9.668 -0.801 256 HG21 ILE 37 1HG2 ILE 37 -15.395 7.431 -0.279 257 HG22 ILE 37 2HG2 ILE 37 -14.629 6.817 -1.832 258 HG23 ILE 37 3HG2 ILE 37 -14.404 5.933 -0.362 259 HD11 ILE 37 3HD1 ILE 37 -11.189 9.000 -1.962 260 HD12 ILE 37 1HD1 ILE 37 -11.843 10.497 -1.920 261 HD13 ILE 37 2HD1 ILE 37 -11.381 9.773 -0.293 262 H ILE 38 H ILE 38 -12.263 5.889 1.858 263 HA ILE 38 HA ILE 38 -14.606 4.426 2.584 264 HB ILE 38 HB ILE 38 -11.537 3.902 2.398 265 HG12 ILE 38 2HG1 ILE 38 -13.965 3.165 0.876 266 HG13 ILE 38 3HG1 ILE 38 -12.397 3.955 0.422 267 HG21 ILE 38 1HG2 ILE 38 -13.471 1.814 3.096 268 HG22 ILE 38 2HG2 ILE 38 -11.686 1.641 2.921 269 HG23 ILE 38 3HG2 ILE 38 -12.384 2.477 4.291 270 HD11 ILE 38 3HD1 ILE 38 -11.209 1.874 0.556 271 HD12 ILE 38 1HD1 ILE 38 -12.842 1.126 0.893 272 HD13 ILE 38 2HD1 ILE 38 -12.537 1.897 -0.662 273 H LYS 39 H LYS 39 -12.363 6.316 4.593 274 HA LYS 39 HA LYS 39 -13.642 5.646 7.131 275 HB2 LYS 39 2HB LYS 39 -11.290 6.623 6.841 276 HB3 LYS 39 3HB LYS 39 -12.074 8.084 6.243 277 HG2 LYS 39 2HG LYS 39 -13.403 8.271 8.296 278 HG3 LYS 39 3HG LYS 39 -12.552 6.842 8.964 279 HD2 LYS 39 2HD LYS 39 -10.392 8.030 8.853 280 HD3 LYS 39 3HD LYS 39 -11.458 9.417 8.410 281 HE2 LYS 39 2HE LYS 39 -12.680 9.123 10.587 282 HE3 LYS 39 3HE LYS 39 -11.636 7.746 10.990 283 HZ1 LYS 39 3HZ LYS 39 -10.773 10.503 10.694 284 HZ2 LYS 39 1HZ LYS 39 -10.765 9.552 12.051 285 HZ3 LYS 39 2HZ LYS 39 -9.727 9.217 10.840 286 H ALA 40 H ALA 40 -14.157 8.178 4.738 287 HA ALA 40 HA ALA 40 -16.364 9.268 6.094 288 HB1 ALA 40 1HB ALA 40 -15.203 10.479 4.355 289 HB2 ALA 40 2HB ALA 40 -15.764 9.307 3.117 290 HB3 ALA 40 3HB ALA 40 -16.858 10.487 4.021 291 H GLY 41 H GLY 41 -16.709 6.935 3.400 292 HA2 GLY 41 2HA GLY 41 -19.552 6.923 3.778 293 HA3 GLY 41 3HA GLY 41 -18.753 5.971 2.623 294 H GLY 42 H GLY 42 -19.697 3.879 3.162 295 HA2 GLY 42 2HA GLY 42 -20.097 3.088 5.968 296 HA3 GLY 42 3HA GLY 42 -21.190 3.000 4.516 297 H TRP 43 H TRP 43 -17.911 2.119 4.103 298 HA TRP 43 HA TRP 43 -18.489 -0.735 3.410 299 HB2 TRP 43 2HB TRP 43 -15.931 0.898 3.655 300 HB3 TRP 43 3HB TRP 43 -16.101 -0.826 3.172 301 HD1 TRP 43 1HD TRP 43 -17.038 -1.416 0.881 302 HE1 TRP 43 1HE TRP 43 -17.205 -0.194 -1.390 303 HE3 TRP 43 3HE TRP 43 -16.390 3.247 2.507 304 HZ2 TRP 43 2HZ TRP 43 -16.896 2.549 -2.358 305 HZ3 TRP 43 3HZ TRP 43 -16.368 5.232 0.950 306 HH2 TRP 43 2HH TRP 43 -16.390 4.817 -1.444 307 HN1 NH2 44 2HN NH2 44 -16.987 -0.727 7.091 308 HN2 NH2 44 H NH2 44 -17.390 0.896 6.456 309 H1 ACE 45 3HH3 ACE 45 -24.106 -9.203 -5.262 310 H2 ACE 45 1HH3 ACE 45 -23.888 -7.950 -6.414 311 H3 ACE 45 2HH3 ACE 45 -22.782 -9.350 -6.507 312 H ALA 46 H ALA 46 -22.826 -9.273 -3.378 313 HA ALA 46 HA ALA 46 -20.662 -7.420 -3.084 314 HB1 ALA 46 1HB ALA 46 -22.608 -6.335 -2.180 315 HB2 ALA 46 2HB ALA 46 -23.070 -7.726 -1.263 316 HB3 ALA 46 3HB ALA 46 -21.539 -6.997 -0.776 317 H LYS 47 H LYS 47 -21.416 -10.612 -3.130 318 HA LYS 47 HA LYS 47 -21.205 -11.476 -0.516 319 HB2 LYS 47 2HB LYS 47 -21.946 -12.741 -2.681 320 HB3 LYS 47 3HB LYS 47 -20.239 -13.234 -2.702 321 HG2 LYS 47 2HG LYS 47 -20.481 -14.076 -0.355 322 HG3 LYS 47 3HG LYS 47 -22.216 -13.626 -0.612 323 HD2 LYS 47 2HD LYS 47 -22.262 -15.951 -0.923 324 HD3 LYS 47 3HD LYS 47 -22.187 -15.245 -2.516 325 HE2 LYS 47 2HE LYS 47 -19.531 -15.418 -1.916 326 HE3 LYS 47 3HE LYS 47 -19.826 -16.780 -0.996 327 HZ1 LYS 47 3HZ LYS 47 -20.948 -17.821 -2.849 328 HZ2 LYS 47 1HZ LYS 47 -20.472 -16.543 -3.819 329 HZ3 LYS 47 2HZ LYS 47 -19.365 -17.373 -3.070 330 H ALA 48 H ALA 48 -18.607 -11.088 -2.893 331 HA ALA 48 HA ALA 48 -16.526 -11.756 -1.015 332 HB1 ALA 48 1HB ALA 48 -16.487 -10.784 -3.991 333 HB2 ALA 48 2HB ALA 48 -15.065 -11.387 -3.111 334 HB3 ALA 48 3HB ALA 48 -16.288 -12.484 -3.300 335 H ALA 49 H ALA 49 -17.545 -8.686 -2.887 336 HA ALA 49 HA ALA 49 -15.726 -7.082 -1.792 337 HB1 ALA 49 1HB ALA 49 -18.652 -6.604 -2.641 338 HB2 ALA 49 2HB ALA 49 -17.574 -5.243 -2.255 339 HB3 ALA 49 3HB ALA 49 -17.127 -6.522 -3.455 340 H ALA 50 H ALA 50 -18.945 -7.506 0.060 341 HA ALA 50 HA ALA 50 -17.865 -6.155 2.193 342 HB1 ALA 50 1HB ALA 50 -20.547 -7.624 1.892 343 HB2 ALA 50 2HB ALA 50 -20.118 -6.373 3.089 344 HB3 ALA 50 3HB ALA 50 -20.174 -5.906 1.427 345 H ALA 51 H ALA 51 -16.524 -8.691 1.408 346 HA ALA 51 HA ALA 51 -16.572 -9.841 4.048 347 HB1 ALA 51 1HB ALA 51 -17.397 -11.581 2.447 348 HB2 ALA 51 2HB ALA 51 -16.001 -11.269 1.407 349 HB3 ALA 51 3HB ALA 51 -15.896 -12.001 3.081 350 H ALA 52 H ALA 52 -14.670 -9.218 1.035 351 HA ALA 52 HA ALA 52 -12.134 -9.478 2.334 352 HB1 ALA 52 1HB ALA 52 -12.549 -9.750 -0.125 353 HB2 ALA 52 2HB ALA 52 -12.933 -8.066 -0.284 354 HB3 ALA 52 3HB ALA 52 -11.307 -8.470 0.069 355 H ILE 53 H ILE 53 -14.020 -6.721 1.382 356 HA ILE 53 HA ILE 53 -12.383 -4.650 2.681 357 HB ILE 53 HB ILE 53 -14.986 -4.728 1.184 358 HG12 ILE 53 2HG1 ILE 53 -13.732 -3.050 -0.276 359 HG13 ILE 53 3HG1 ILE 53 -12.298 -3.505 0.619 360 HG21 ILE 53 1HG2 ILE 53 -15.547 -3.019 2.625 361 HG22 ILE 53 2HG2 ILE 53 -13.897 -2.368 2.772 362 HG23 ILE 53 3HG2 ILE 53 -14.963 -2.277 1.327 363 HD11 ILE 53 3HD1 ILE 53 -12.708 -4.744 -1.638 364 HD12 ILE 53 1HD1 ILE 53 -12.433 -5.797 -0.246 365 HD13 ILE 53 2HD1 ILE 53 -14.114 -5.431 -0.909 366 H LYS 54 H LYS 54 -15.225 -6.508 3.590 367 HA LYS 54 HA LYS 54 -15.751 -4.925 5.882 368 HB2 LYS 54 2HB LYS 54 -17.313 -6.479 4.911 369 HB3 LYS 54 3HB LYS 54 -16.240 -7.784 5.039 370 HG2 LYS 54 2HG LYS 54 -17.790 -8.210 6.684 371 HG3 LYS 54 3HG LYS 54 -16.763 -7.416 7.749 372 HD2 LYS 54 2HD LYS 54 -19.367 -6.486 6.547 373 HD3 LYS 54 3HD LYS 54 -18.850 -6.653 8.220 374 HE2 LYS 54 2HE LYS 54 -17.239 -4.681 7.795 375 HE3 LYS 54 3HE LYS 54 -17.866 -4.639 6.164 376 HZ1 LYS 54 3HZ LYS 54 -19.468 -4.358 8.665 377 HZ2 LYS 54 1HZ LYS 54 -19.047 -3.047 7.788 378 HZ3 LYS 54 2HZ LYS 54 -20.026 -4.231 7.135 379 H ALA 55 H ALA 55 -13.315 -7.742 5.333 380 HA ALA 55 HA ALA 55 -12.958 -7.825 8.110 381 HB1 ALA 55 1HB ALA 55 -11.312 -9.595 7.457 382 HB2 ALA 55 2HB ALA 55 -12.997 -9.752 6.747 383 HB3 ALA 55 3HB ALA 55 -11.736 -9.143 5.737 384 H ILE 56 H ILE 56 -11.851 -5.658 5.977 385 HA ILE 56 HA ILE 56 -9.564 -4.901 7.601 386 HB ILE 56 HB ILE 56 -8.863 -3.534 5.548 387 HG12 ILE 56 2HG1 ILE 56 -10.635 -5.167 3.870 388 HG13 ILE 56 3HG1 ILE 56 -11.027 -3.535 4.448 389 HG21 ILE 56 1HG2 ILE 56 -7.960 -5.615 6.464 390 HG22 ILE 56 2HG2 ILE 56 -8.789 -6.539 5.146 391 HG23 ILE 56 3HG2 ILE 56 -7.483 -5.367 4.816 392 HD11 ILE 56 3HD1 ILE 56 -9.626 -2.488 3.170 393 HD12 ILE 56 1HD1 ILE 56 -8.332 -3.685 3.336 394 HD13 ILE 56 2HD1 ILE 56 -9.698 -3.871 2.138 395 H ALA 57 H ALA 57 -12.433 -3.566 6.067 396 HA ALA 57 HA ALA 57 -11.988 -0.881 6.248 397 HB1 ALA 57 1HB ALA 57 -13.727 -1.482 4.962 398 HB2 ALA 57 2HB ALA 57 -14.565 -2.416 6.194 399 HB3 ALA 57 3HB ALA 57 -14.417 -0.625 6.251 400 H ALA 58 H ALA 58 -13.121 -2.760 8.938 401 HA ALA 58 HA ALA 58 -13.644 -0.320 10.591 402 HB1 ALA 58 1HB ALA 58 -15.083 -2.317 11.084 403 HB2 ALA 58 2HB ALA 58 -13.624 -3.248 11.594 404 HB3 ALA 58 3HB ALA 58 -14.159 -1.762 12.439 405 H ILE 59 H ILE 59 -11.053 -2.616 10.132 406 HA ILE 59 HA ILE 59 -9.367 -1.388 12.235 407 HB ILE 59 HB ILE 59 -8.885 -3.300 9.882 408 HG12 ILE 59 2HG1 ILE 59 -8.290 -4.494 12.349 409 HG13 ILE 59 3HG1 ILE 59 -9.596 -3.451 12.849 410 HG21 ILE 59 1HG2 ILE 59 -6.675 -2.920 11.936 411 HG22 ILE 59 2HG2 ILE 59 -6.726 -3.746 10.372 412 HG23 ILE 59 3HG2 ILE 59 -6.714 -2.011 10.471 413 HD11 ILE 59 3HD1 ILE 59 -10.349 -5.743 12.259 414 HD12 ILE 59 1HD1 ILE 59 -11.143 -4.334 11.452 415 HD13 ILE 59 2HD1 ILE 59 -10.022 -5.297 10.549 416 H ILE 60 H ILE 60 -9.594 -1.119 8.676 417 HA ILE 60 HA ILE 60 -7.624 0.902 8.640 418 HB ILE 60 HB ILE 60 -9.599 -0.032 6.675 419 HG12 ILE 60 2HG1 ILE 60 -6.619 0.388 6.549 420 HG13 ILE 60 3HG1 ILE 60 -7.303 -1.073 7.177 421 HG21 ILE 60 1HG2 ILE 60 -9.897 2.235 6.346 422 HG22 ILE 60 2HG2 ILE 60 -8.210 2.553 6.171 423 HG23 ILE 60 3HG2 ILE 60 -9.005 1.416 4.984 424 HD11 ILE 60 3HD1 ILE 60 -8.560 -1.016 4.749 425 HD12 ILE 60 1HD1 ILE 60 -7.174 0.044 4.531 426 HD13 ILE 60 2HD1 ILE 60 -6.999 -1.782 4.964 427 H LYS 61 H LYS 61 -11.109 1.435 9.142 428 HA LYS 61 HA LYS 61 -11.066 4.246 9.187 429 HB2 LYS 61 2HB LYS 61 -12.949 2.786 8.945 430 HB3 LYS 61 3HB LYS 61 -12.730 2.135 10.554 431 HG2 LYS 61 2HG LYS 61 -13.092 4.448 11.518 432 HG3 LYS 61 3HG LYS 61 -13.291 4.976 9.827 433 HD2 LYS 61 2HD LYS 61 -15.354 3.760 9.590 434 HD3 LYS 61 3HD LYS 61 -14.899 2.693 10.959 435 HE2 LYS 61 2HE LYS 61 -15.438 4.220 12.595 436 HE3 LYS 61 3HE LYS 61 -15.439 5.583 11.558 437 HZ1 LYS 61 3HZ LYS 61 -17.343 3.258 11.306 438 HZ2 LYS 61 1HZ LYS 61 -17.664 4.748 12.075 439 HZ3 LYS 61 2HZ LYS 61 -17.454 4.596 10.484 440 H ALA 62 H ALA 62 -10.061 1.813 11.621 441 HA ALA 62 HA ALA 62 -9.653 3.869 13.680 442 HB1 ALA 62 1HB ALA 62 -10.516 1.697 14.337 443 HB2 ALA 62 2HB ALA 62 -9.112 0.890 13.482 444 HB3 ALA 62 3HB ALA 62 -8.819 1.893 14.916 445 H GLY 63 H GLY 63 -7.642 1.967 11.344 446 HA2 GLY 63 2HA GLY 63 -5.370 2.251 12.657 447 HA3 GLY 63 3HA GLY 63 -5.747 1.737 11.000 448 H GLY 64 H GLY 64 -6.538 4.935 11.188 449 HA2 GLY 64 2HA GLY 64 -5.608 6.826 10.291 450 HA3 GLY 64 3HA GLY 64 -4.147 6.414 11.116 451 H TRP 65 H TRP 65 -5.478 4.276 8.602 452 HA TRP 65 HA TRP 65 -3.581 5.192 6.495 453 HB2 TRP 65 2HB TRP 65 -6.005 3.388 6.475 454 HB3 TRP 65 3HB TRP 65 -5.168 3.870 4.992 455 HD1 TRP 65 1HD TRP 65 -2.623 2.798 4.572 456 HE1 TRP 65 1HE TRP 65 -1.906 0.417 4.999 457 HE3 TRP 65 3HE TRP 65 -5.800 1.876 8.376 458 HZ2 TRP 65 2HZ TRP 65 -2.268 -1.427 7.410 459 HZ3 TRP 65 3HZ TRP 65 -5.706 -0.165 9.654 460 HH2 TRP 65 2HH TRP 65 -3.904 -1.996 8.815 461 HN1 NH2 66 2HN NH2 66 -5.387 7.529 4.812 462 HN2 NH2 66 H NH2 66 -3.949 6.486 4.896 463 H1 ACE 67 3HH3 ACE 67 3.785 2.968 10.144 464 H2 ACE 67 1HH3 ACE 67 4.328 1.515 10.956 465 H3 ACE 67 2HH3 ACE 67 5.464 2.397 9.933 466 H ALA 68 H ALA 68 5.618 1.776 7.708 467 HA ALA 68 HA ALA 68 3.267 0.810 6.367 468 HB1 ALA 68 1HB ALA 68 4.862 0.161 4.577 469 HB2 ALA 68 2HB ALA 68 5.018 1.912 5.120 470 HB3 ALA 68 3HB ALA 68 6.218 0.670 5.594 471 H LYS 69 H LYS 69 5.295 -0.843 8.384 472 HA LYS 69 HA LYS 69 4.842 -3.557 7.606 473 HB2 LYS 69 2HB LYS 69 6.358 -2.658 9.441 474 HB3 LYS 69 3HB LYS 69 4.889 -2.491 10.389 475 HG2 LYS 69 2HG LYS 69 4.571 -4.996 10.193 476 HG3 LYS 69 3HG LYS 69 6.174 -5.063 9.402 477 HD2 LYS 69 2HD LYS 69 6.938 -5.448 11.454 478 HD3 LYS 69 3HD LYS 69 6.987 -3.691 11.466 479 HE2 LYS 69 2HE LYS 69 4.701 -3.620 12.493 480 HE3 LYS 69 3HE LYS 69 4.663 -5.390 12.345 481 HZ1 LYS 69 3HZ LYS 69 6.394 -3.793 14.141 482 HZ2 LYS 69 1HZ LYS 69 5.167 -4.742 14.517 483 HZ3 LYS 69 2HZ LYS 69 6.622 -5.381 13.915 484 H ALA 70 H ALA 70 2.653 -1.195 8.795 485 HA ALA 70 HA ALA 70 0.707 -3.116 9.685 486 HB1 ALA 70 1HB ALA 70 0.681 -1.213 11.072 487 HB2 ALA 70 2HB ALA 70 0.333 -0.167 9.661 488 HB3 ALA 70 3HB ALA 70 -0.861 -1.349 10.193 489 H ALA 71 H ALA 71 1.000 -0.465 7.123 490 HA ALA 71 HA ALA 71 -0.970 -1.125 5.539 491 HB1 ALA 71 1HB ALA 71 0.946 0.675 5.272 492 HB2 ALA 71 2HB ALA 71 1.843 -0.570 4.294 493 HB3 ALA 71 3HB ALA 71 0.276 -0.160 3.873 494 H ALA 72 H ALA 72 2.135 -2.680 5.071 495 HA ALA 72 HA ALA 72 1.083 -4.831 3.487 496 HB1 ALA 72 1HB ALA 72 3.413 -4.065 3.147 497 HB2 ALA 72 2HB ALA 72 3.763 -4.246 4.893 498 HB3 ALA 72 3HB ALA 72 3.569 -5.673 3.866 499 H ALA 73 H ALA 73 0.384 -4.468 6.716 500 HA ALA 73 HA ALA 73 0.242 -7.408 6.669 501 HB1 ALA 73 1HB ALA 73 0.900 -6.232 8.613 502 HB2 ALA 73 2HB ALA 73 -0.726 -5.535 8.873 503 HB3 ALA 73 3HB ALA 73 -0.378 -7.324 8.902 504 H ALA 74 H ALA 74 -2.059 -4.663 6.738 505 HA ALA 74 HA ALA 74 -4.532 -5.968 6.441 506 HB1 ALA 74 1HB ALA 74 -3.805 -3.099 5.946 507 HB2 ALA 74 2HB ALA 74 -5.355 -3.787 6.300 508 HB3 ALA 74 3HB ALA 74 -4.111 -3.907 7.564 509 H ILE 75 H ILE 75 -2.582 -4.065 4.258 510 HA ILE 75 HA ILE 75 -4.272 -4.556 1.902 511 HB ILE 75 HB ILE 75 -1.606 -3.023 2.247 512 HG12 ILE 75 2HG1 ILE 75 -2.605 -1.200 1.848 513 HG13 ILE 75 3HG1 ILE 75 -4.040 -1.812 1.190 514 HG21 ILE 75 1HG2 ILE 75 -3.178 -3.872 -0.108 515 HG22 ILE 75 2HG2 ILE 75 -2.143 -2.441 -0.151 516 HG23 ILE 75 3HG2 ILE 75 -1.356 -3.973 0.194 517 HD11 ILE 75 3HD1 ILE 75 -4.262 -0.730 3.317 518 HD12 ILE 75 1HD1 ILE 75 -4.718 -2.522 3.552 519 HD13 ILE 75 2HD1 ILE 75 -3.198 -1.963 4.143 520 H LYS 76 H LYS 76 -1.399 -6.075 3.233 521 HA LYS 76 HA LYS 76 -0.574 -7.452 0.893 522 HB2 LYS 76 2HB LYS 76 0.839 -7.040 2.929 523 HB3 LYS 76 3HB LYS 76 -0.277 -8.158 3.765 524 HG2 LYS 76 2HG LYS 76 0.421 -10.020 2.271 525 HG3 LYS 76 3HG LYS 76 1.323 -8.808 1.292 526 HD2 LYS 76 2HD LYS 76 2.996 -9.927 2.656 527 HD3 LYS 76 3HD LYS 76 2.704 -8.299 3.377 528 HE2 LYS 76 2HE LYS 76 1.284 -9.043 5.108 529 HE3 LYS 76 3HE LYS 76 1.272 -10.620 4.190 530 HZ1 LYS 76 3HZ LYS 76 3.863 -10.117 4.504 531 HZ2 LYS 76 1HZ LYS 76 3.336 -9.496 5.894 532 HZ3 LYS 76 2HZ LYS 76 3.052 -11.108 5.540 533 H ALA 77 H ALA 77 -2.972 -8.315 3.451 534 HA ALA 77 HA ALA 77 -3.543 -10.849 2.346 535 HB1 ALA 77 1HB ALA 77 -4.835 -9.103 4.534 536 HB2 ALA 77 2HB ALA 77 -5.457 -10.653 4.064 537 HB3 ALA 77 3HB ALA 77 -3.811 -10.491 4.777 538 H ILE 78 H ILE 78 -5.557 -7.845 2.453 539 HA ILE 78 HA ILE 78 -7.408 -8.994 0.857 540 HB ILE 78 HB ILE 78 -7.757 -6.578 -0.265 541 HG12 ILE 78 2HG1 ILE 78 -6.536 -5.528 2.269 542 HG13 ILE 78 3HG1 ILE 78 -5.470 -5.864 0.889 543 HG21 ILE 78 1HG2 ILE 78 -8.260 -7.027 2.644 544 HG22 ILE 78 2HG2 ILE 78 -9.254 -5.950 1.614 545 HG23 ILE 78 3HG2 ILE 78 -9.323 -7.656 1.381 546 HD11 ILE 78 3HD1 ILE 78 -8.011 -4.252 0.548 547 HD12 ILE 78 1HD1 ILE 78 -6.480 -3.500 0.918 548 HD13 ILE 78 2HD1 ILE 78 -6.642 -4.397 -0.586 549 H ALA 79 H ALA 79 -4.506 -7.288 -0.204 550 HA ALA 79 HA ALA 79 -5.295 -7.156 -2.992 551 HB1 ALA 79 1HB ALA 79 -2.514 -6.887 -1.784 552 HB2 ALA 79 2HB ALA 79 -2.976 -6.600 -3.442 553 HB3 ALA 79 3HB ALA 79 -3.677 -5.549 -2.201 554 H ALA 80 H ALA 80 -3.917 -9.731 -1.187 555 HA ALA 80 HA ALA 80 -3.005 -11.245 -3.482 556 HB1 ALA 80 1HB ALA 80 -3.081 -13.229 -1.627 557 HB2 ALA 80 2HB ALA 80 -1.806 -12.012 -1.748 558 HB3 ALA 80 3HB ALA 80 -3.013 -11.885 -0.577 559 H ILE 81 H ILE 81 -5.800 -11.366 -1.349 560 HA ILE 81 HA ILE 81 -7.423 -13.293 -2.539 561 HB ILE 81 HB ILE 81 -7.715 -11.131 -0.481 562 HG12 ILE 81 2HG1 ILE 81 -8.720 -12.683 0.822 563 HG13 ILE 81 3HG1 ILE 81 -8.745 -13.903 -0.385 564 HG21 ILE 81 1HG2 ILE 81 -10.025 -11.308 -0.292 565 HG22 ILE 81 2HG2 ILE 81 -9.603 -10.512 -1.864 566 HG23 ILE 81 3HG2 ILE 81 -10.237 -12.180 -1.810 567 HD11 ILE 81 3HD1 ILE 81 -6.147 -13.776 -0.353 568 HD12 ILE 81 1HD1 ILE 81 -6.407 -12.789 1.155 569 HD13 ILE 81 2HD1 ILE 81 -7.062 -14.358 1.142 570 H ILE 82 H ILE 82 -7.049 -9.810 -3.136 571 HA ILE 82 HA ILE 82 -9.102 -9.509 -5.046 572 HB ILE 82 HB ILE 82 -6.760 -7.873 -4.108 573 HG12 ILE 82 2HG1 ILE 82 -9.789 -7.785 -3.760 574 HG13 ILE 82 3HG1 ILE 82 -8.728 -8.326 -2.543 575 HG21 ILE 82 1HG2 ILE 82 -8.951 -6.818 -5.911 576 HG22 ILE 82 2HG2 ILE 82 -7.375 -6.026 -5.341 577 HG23 ILE 82 3HG2 ILE 82 -7.351 -7.296 -6.527 578 HD11 ILE 82 3HD1 ILE 82 -7.645 -5.902 -2.881 579 HD12 ILE 82 1HD1 ILE 82 -9.277 -5.445 -3.507 580 HD13 ILE 82 2HD1 ILE 82 -9.214 -6.092 -1.952 581 H LYS 83 H LYS 83 -5.464 -9.787 -5.344 582 HA LYS 83 HA LYS 83 -5.720 -9.911 -8.209 583 HB2 LYS 83 2HB LYS 83 -3.620 -9.360 -6.903 584 HB3 LYS 83 3HB LYS 83 -3.623 -11.012 -6.240 585 HG2 LYS 83 2HG LYS 83 -2.856 -12.017 -8.142 586 HG3 LYS 83 3HG LYS 83 -3.391 -10.633 -9.127 587 HD2 LYS 83 2HD LYS 83 -1.543 -9.243 -8.006 588 HD3 LYS 83 3HD LYS 83 -1.088 -10.789 -7.226 589 HE2 LYS 83 2HE LYS 83 -0.956 -11.794 -9.587 590 HE3 LYS 83 3HE LYS 83 -1.063 -10.141 -10.218 591 HZ1 LYS 83 3HZ LYS 83 0.855 -9.684 -8.694 592 HZ2 LYS 83 1HZ LYS 83 1.213 -11.276 -8.822 593 HZ3 LYS 83 2HZ LYS 83 1.056 -10.293 -10.157 594 H ALA 84 H ALA 84 -5.908 -12.563 -5.864 595 HA ALA 84 HA ALA 84 -6.505 -14.403 -8.098 596 HB1 ALA 84 1HB ALA 84 -6.859 -14.738 -4.969 597 HB2 ALA 84 2HB ALA 84 -6.808 -15.970 -6.284 598 HB3 ALA 84 3HB ALA 84 -5.428 -15.090 -5.911 599 H GLY 85 H GLY 85 -8.331 -11.902 -7.210 600 HA2 GLY 85 2HA GLY 85 -10.817 -13.342 -7.826 601 HA3 GLY 85 3HA GLY 85 -10.657 -12.056 -6.627 602 H GLY 86 H GLY 86 -12.292 -11.418 -8.110 603 HA2 GLY 86 2HA GLY 86 -11.424 -9.950 -10.509 604 HA3 GLY 86 3HA GLY 86 -12.894 -10.810 -10.450 605 H TRP 87 H TRP 87 -11.755 -8.475 -8.052 606 HA TRP 87 HA TRP 87 -13.842 -6.610 -8.516 607 HB2 TRP 87 2HB TRP 87 -11.167 -6.424 -7.105 608 HB3 TRP 87 3HB TRP 87 -12.268 -5.060 -7.173 609 HD1 TRP 87 1HD TRP 87 -14.265 -4.924 -5.584 610 HE1 TRP 87 1HE TRP 87 -14.991 -6.380 -3.537 611 HE3 TRP 87 3HE TRP 87 -10.822 -8.720 -5.900 612 HZ2 TRP 87 2HZ TRP 87 -14.149 -8.689 -2.243 613 HZ3 TRP 87 3HZ TRP 87 -10.796 -10.550 -4.221 614 HH2 TRP 87 2HH TRP 87 -12.454 -10.604 -2.467 615 HN1 NH2 88 2HN NH2 88 -12.193 -4.087 -10.584 616 HN2 NH2 88 H NH2 88 -13.104 -4.179 -9.112 Start of MODEL 2 1 H1 ACE 1 3HH3 ACE 1 -23.464 3.017 1.931 2 H2 ACE 1 1HH3 ACE 1 -21.755 3.669 2.138 3 H3 ACE 1 2HH3 ACE 1 -22.723 4.221 0.897 4 H ALA 2 H ALA 2 -22.226 0.850 1.820 5 HA ALA 2 HA ALA 2 -20.217 0.243 0.031 6 HB1 ALA 2 1HB ALA 2 -22.326 -1.652 1.233 7 HB2 ALA 2 2HB ALA 2 -20.711 -2.111 0.800 8 HB3 ALA 2 3HB ALA 2 -20.966 -1.082 2.201 9 H LYS 3 H LYS 3 -23.261 0.761 -0.925 10 HA LYS 3 HA LYS 3 -23.360 -0.873 -3.354 11 HB2 LYS 3 2HB LYS 3 -25.235 0.474 -2.487 12 HB3 LYS 3 3HB LYS 3 -24.376 1.920 -2.711 13 HG2 LYS 3 2HG LYS 3 -24.729 0.175 -5.185 14 HG3 LYS 3 3HG LYS 3 -26.208 0.670 -4.405 15 HD2 LYS 3 2HD LYS 3 -25.706 2.992 -4.820 16 HD3 LYS 3 3HD LYS 3 -23.947 2.755 -4.744 17 HE2 LYS 3 2HE LYS 3 -24.241 3.348 -6.870 18 HE3 LYS 3 3HE LYS 3 -23.893 1.638 -6.827 19 HZ1 LYS 3 3HZ LYS 3 -25.832 2.385 -8.418 20 HZ2 LYS 3 1HZ LYS 3 -26.301 1.263 -7.368 21 HZ3 LYS 3 2HZ LYS 3 -26.619 2.767 -7.113 22 H ALA 4 H ALA 4 -21.741 2.044 -2.541 23 HA ALA 4 HA ALA 4 -20.583 2.726 -5.041 24 HB1 ALA 4 1HB ALA 4 -20.913 4.296 -3.107 25 HB2 ALA 4 2HB ALA 4 -19.576 3.472 -2.251 26 HB3 ALA 4 3HB ALA 4 -19.272 4.274 -3.806 27 H ALA 5 H ALA 5 -19.978 0.045 -3.380 28 HA ALA 5 HA ALA 5 -17.215 0.028 -2.865 29 HB1 ALA 5 1HB ALA 5 -17.110 -2.362 -2.939 30 HB2 ALA 5 2HB ALA 5 -18.394 -1.728 -1.965 31 HB3 ALA 5 3HB ALA 5 -18.784 -2.459 -3.550 32 H ALA 6 H ALA 6 -18.705 -1.201 -5.656 33 HA ALA 6 HA ALA 6 -16.244 -1.517 -7.178 34 HB1 ALA 6 1HB ALA 6 -19.169 -1.428 -8.168 35 HB2 ALA 6 2HB ALA 6 -17.764 -2.140 -8.957 36 HB3 ALA 6 3HB ALA 6 -18.538 -2.805 -7.348 37 H ALA 7 H ALA 7 -17.751 1.393 -6.572 38 HA ALA 7 HA ALA 7 -16.077 2.675 -8.632 39 HB1 ALA 7 1HB ALA 7 -17.135 4.029 -6.110 40 HB2 ALA 7 2HB ALA 7 -16.867 4.799 -7.676 41 HB3 ALA 7 3HB ALA 7 -18.166 3.755 -7.503 42 H ALA 8 H ALA 8 -15.707 2.912 -5.187 43 HA ALA 8 HA ALA 8 -12.963 3.720 -5.290 44 HB1 ALA 8 1HB ALA 8 -14.526 4.062 -3.316 45 HB2 ALA 8 2HB ALA 8 -14.455 2.291 -3.123 46 HB3 ALA 8 3HB ALA 8 -13.024 3.250 -2.897 47 H ILE 9 H ILE 9 -14.127 0.323 -4.631 48 HA ILE 9 HA ILE 9 -11.329 -0.492 -4.482 49 HB ILE 9 HB ILE 9 -14.125 -1.726 -4.359 50 HG12 ILE 9 2HG1 ILE 9 -13.130 -2.715 -2.314 51 HG13 ILE 9 3HG1 ILE 9 -11.620 -1.959 -2.684 52 HG21 ILE 9 1HG2 ILE 9 -12.918 -3.455 -5.846 53 HG22 ILE 9 2HG2 ILE 9 -11.561 -3.436 -4.772 54 HG23 ILE 9 3HG2 ILE 9 -13.070 -4.085 -4.236 55 HD11 ILE 9 3HD1 ILE 9 -13.344 -0.600 -1.040 56 HD12 ILE 9 1HD1 ILE 9 -12.649 0.283 -2.425 57 HD13 ILE 9 2HD1 ILE 9 -14.274 -0.407 -2.385 58 H LYS 10 H LYS 10 -13.484 -0.079 -7.146 59 HA LYS 10 HA LYS 10 -11.956 -1.870 -8.869 60 HB2 LYS 10 2HB LYS 10 -14.265 -1.642 -9.206 61 HB3 LYS 10 3HB LYS 10 -14.064 0.021 -9.631 62 HG2 LYS 10 2HG LYS 10 -12.807 -0.630 -11.644 63 HG3 LYS 10 3HG LYS 10 -12.545 -2.247 -11.070 64 HD2 LYS 10 2HD LYS 10 -15.014 -2.690 -11.230 65 HD3 LYS 10 3HD LYS 10 -15.256 -1.038 -11.838 66 HE2 LYS 10 2HE LYS 10 -13.476 -1.711 -13.621 67 HE3 LYS 10 3HE LYS 10 -14.065 -3.315 -13.353 68 HZ1 LYS 10 3HZ LYS 10 -16.298 -2.474 -13.714 69 HZ2 LYS 10 1HZ LYS 10 -15.701 -0.969 -14.032 70 HZ3 LYS 10 2HZ LYS 10 -15.422 -2.064 -15.071 71 H ALA 11 H ALA 11 -11.881 1.633 -7.959 72 HA ALA 11 HA ALA 11 -10.171 2.313 -10.101 73 HB1 ALA 11 1HB ALA 11 -10.252 3.586 -7.357 74 HB2 ALA 11 2HB ALA 11 -9.627 4.280 -8.740 75 HB3 ALA 11 3HB ALA 11 -11.396 3.896 -8.630 76 H ILE 12 H ILE 12 -9.518 1.211 -6.804 77 HA ILE 12 HA ILE 12 -6.666 1.370 -7.146 78 HB ILE 12 HB ILE 12 -6.804 -0.180 -4.874 79 HG12 ILE 12 2HG1 ILE 12 -9.327 1.216 -4.353 80 HG13 ILE 12 3HG1 ILE 12 -9.345 -0.215 -5.377 81 HG21 ILE 12 1HG2 ILE 12 -6.477 1.848 -3.736 82 HG22 ILE 12 2HG2 ILE 12 -5.949 2.284 -5.347 83 HG23 ILE 12 3HG2 ILE 12 -7.507 2.830 -4.808 84 HD11 ILE 12 3HD1 ILE 12 -9.529 -0.656 -2.866 85 HD12 ILE 12 1HD1 ILE 12 -8.119 -1.467 -3.742 86 HD13 ILE 12 2HD1 ILE 12 -7.861 -0.030 -2.712 87 H ALA 13 H ALA 13 -9.040 -1.352 -7.359 88 HA ALA 13 HA ALA 13 -7.084 -3.473 -7.005 89 HB1 ALA 13 1HB ALA 13 -8.804 -4.853 -7.967 90 HB2 ALA 13 2HB ALA 13 -9.474 -3.603 -6.782 91 HB3 ALA 13 3HB ALA 13 -9.699 -3.431 -8.476 92 H ALA 14 H ALA 14 -8.159 -2.071 -9.990 93 HA ALA 14 HA ALA 14 -6.534 -2.962 -11.963 94 HB1 ALA 14 1HB ALA 14 -8.184 -1.419 -12.460 95 HB2 ALA 14 2HB ALA 14 -7.615 -0.266 -11.401 96 HB3 ALA 14 3HB ALA 14 -6.791 -0.542 -12.969 97 H ILE 15 H ILE 15 -5.468 -0.588 -9.443 98 HA ILE 15 HA ILE 15 -2.843 -0.273 -10.703 99 HB ILE 15 HB ILE 15 -4.388 0.986 -8.471 100 HG12 ILE 15 2HG1 ILE 15 -4.099 2.980 -9.504 101 HG13 ILE 15 3HG1 ILE 15 -2.849 2.473 -10.584 102 HG21 ILE 15 1HG2 ILE 15 -1.403 1.208 -8.849 103 HG22 ILE 15 2HG2 ILE 15 -2.396 2.239 -7.766 104 HG23 ILE 15 3HG2 ILE 15 -2.316 0.566 -7.424 105 HD11 ILE 15 3HD1 ILE 15 -4.720 2.794 -11.924 106 HD12 ILE 15 1HD1 ILE 15 -4.613 1.045 -11.800 107 HD13 ILE 15 2HD1 ILE 15 -5.819 1.940 -10.875 108 H ILE 16 H ILE 16 -4.405 -1.706 -7.794 109 HA ILE 16 HA ILE 16 -2.037 -2.584 -6.577 110 HB ILE 16 HB ILE 16 -5.014 -3.242 -6.377 111 HG12 ILE 16 2HG1 ILE 16 -2.767 -2.112 -4.638 112 HG13 ILE 16 3HG1 ILE 16 -3.976 -1.197 -5.573 113 HG21 ILE 16 1HG2 ILE 16 -2.898 -4.589 -4.717 114 HG22 ILE 16 2HG2 ILE 16 -4.667 -4.564 -4.402 115 HG23 ILE 16 3HG2 ILE 16 -3.989 -5.421 -5.835 116 HD11 ILE 16 3HD1 ILE 16 -5.680 -2.339 -3.934 117 HD12 ILE 16 1HD1 ILE 16 -4.235 -2.537 -2.965 118 HD13 ILE 16 2HD1 ILE 16 -4.774 -0.871 -3.467 119 H LYS 17 H LYS 17 -3.836 -4.177 -9.223 120 HA LYS 17 HA LYS 17 -2.223 -6.451 -9.038 121 HB2 LYS 17 2HB LYS 17 -3.502 -7.529 -10.481 122 HB3 LYS 17 3HB LYS 17 -4.612 -6.499 -9.533 123 HG2 LYS 17 2HG LYS 17 -5.171 -5.145 -11.086 124 HG3 LYS 17 3HG LYS 17 -3.840 -5.243 -12.138 125 HD2 LYS 17 2HD LYS 17 -5.368 -6.202 -13.372 126 HD3 LYS 17 3HD LYS 17 -4.676 -7.637 -12.800 127 HE2 LYS 17 2HE LYS 17 -6.552 -7.571 -10.914 128 HE3 LYS 17 3HE LYS 17 -7.223 -6.231 -11.919 129 HZ1 LYS 17 3HZ LYS 17 -6.746 -8.892 -13.044 130 HZ2 LYS 17 1HZ LYS 17 -8.200 -8.140 -12.640 131 HZ3 LYS 17 2HZ LYS 17 -7.273 -7.635 -13.830 132 H ALA 18 H ALA 18 -1.414 -3.372 -10.097 133 HA ALA 18 HA ALA 18 0.603 -4.587 -11.878 134 HB1 ALA 18 1HB ALA 18 0.270 -2.789 -13.389 135 HB2 ALA 18 2HB ALA 18 -1.292 -2.864 -12.783 136 HB3 ALA 18 3HB ALA 18 -0.202 -1.597 -12.197 137 H GLY 19 H GLY 19 0.145 -3.439 -8.938 138 HA2 GLY 19 2HA GLY 19 2.829 -2.072 -8.840 139 HA3 GLY 19 3HA GLY 19 1.516 -1.586 -7.770 140 H GLY 20 H GLY 20 3.365 -1.702 -6.422 141 HA2 GLY 20 2HA GLY 20 4.727 -3.997 -5.928 142 HA3 GLY 20 3HA GLY 20 4.849 -2.586 -4.953 143 H TRP 21 H TRP 21 1.647 -3.940 -4.872 144 HA TRP 21 HA TRP 21 2.041 -4.752 -2.086 145 HB2 TRP 21 2HB TRP 21 -0.579 -4.772 -3.651 146 HB3 TRP 21 3HB TRP 21 -0.331 -4.852 -1.877 147 HD1 TRP 21 1HD TRP 21 0.268 -2.861 -0.556 148 HE1 TRP 21 1HE TRP 21 -0.038 -0.244 -1.009 149 HE3 TRP 21 3HE TRP 21 -0.380 -2.848 -5.524 150 HZ2 TRP 21 2HZ TRP 21 -0.439 1.477 -3.200 151 HZ3 TRP 21 3HZ TRP 21 -0.593 -0.692 -6.872 152 HH2 TRP 21 2HH TRP 21 -0.563 1.387 -5.719 153 HN1 NH2 22 2HN NH2 22 2.424 -8.000 -4.185 154 HN2 NH2 22 H NH2 22 2.809 -6.408 -4.594 155 H1 ACE 23 3HH3 ACE 23 8.867 1.110 2.366 156 H2 ACE 23 1HH3 ACE 23 8.776 -0.159 1.106 157 H3 ACE 23 2HH3 ACE 23 9.221 1.404 0.687 158 H ALA 24 H ALA 24 7.414 3.018 2.028 159 HA ALA 24 HA ALA 24 4.724 2.238 1.433 160 HB1 ALA 24 1HB ALA 24 5.300 3.576 3.333 161 HB2 ALA 24 2HB ALA 24 5.572 4.992 2.195 162 HB3 ALA 24 3HB ALA 24 3.959 4.144 2.427 163 H LYS 25 H LYS 25 6.793 3.434 -0.756 164 HA LYS 25 HA LYS 25 5.517 5.668 -1.541 165 HB2 LYS 25 2HB LYS 25 7.800 5.288 -1.976 166 HB3 LYS 25 3HB LYS 25 7.573 3.816 -2.869 167 HG2 LYS 25 2HG LYS 25 8.467 5.373 -4.270 168 HG3 LYS 25 3HG LYS 25 6.876 5.025 -4.858 169 HD2 LYS 25 2HD LYS 25 6.081 7.224 -3.883 170 HD3 LYS 25 3HD LYS 25 7.710 7.603 -3.443 171 HE2 LYS 25 2HE LYS 25 8.232 6.673 -5.956 172 HE3 LYS 25 3HE LYS 25 6.520 6.991 -6.186 173 HZ1 LYS 25 3HZ LYS 25 8.637 8.881 -5.465 174 HZ2 LYS 25 1HZ LYS 25 7.689 8.934 -6.792 175 HZ3 LYS 25 2HZ LYS 25 7.006 9.224 -5.287 176 H ALA 26 H ALA 26 4.863 2.570 -2.914 177 HA ALA 26 HA ALA 26 2.810 3.615 -4.798 178 HB1 ALA 26 1HB ALA 26 3.568 1.655 -5.630 179 HB2 ALA 26 2HB ALA 26 3.661 0.938 -4.002 180 HB3 ALA 26 3HB ALA 26 2.034 1.240 -4.794 181 H ALA 27 H ALA 27 2.927 1.715 -1.672 182 HA ALA 27 HA ALA 27 0.329 1.588 -1.279 183 HB1 ALA 27 1HB ALA 27 2.665 1.645 0.629 184 HB2 ALA 27 2HB ALA 27 1.021 1.391 1.138 185 HB3 ALA 27 3HB ALA 27 1.672 0.203 0.005 186 H ALA 28 H ALA 28 2.099 4.189 0.438 187 HA ALA 28 HA ALA 28 -0.396 5.434 1.233 188 HB1 ALA 28 1HB ALA 28 1.611 5.626 2.730 189 HB2 ALA 28 2HB ALA 28 2.549 6.177 1.338 190 HB3 ALA 28 3HB ALA 28 1.193 7.178 1.998 191 H ALA 29 H ALA 29 0.255 5.199 -1.641 192 HA ALA 29 HA ALA 29 -0.750 7.900 -2.361 193 HB1 ALA 29 1HB ALA 29 -0.390 7.066 -4.711 194 HB2 ALA 29 2HB ALA 29 1.166 7.586 -3.908 195 HB3 ALA 29 3HB ALA 29 0.637 5.834 -4.053 196 H ALA 30 H ALA 30 -1.061 4.683 -3.520 197 HA ALA 30 HA ALA 30 -3.836 5.032 -4.152 198 HB1 ALA 30 1HB ALA 30 -3.864 2.457 -4.151 199 HB2 ALA 30 2HB ALA 30 -2.748 3.234 -5.287 200 HB3 ALA 30 3HB ALA 30 -2.056 2.560 -3.800 201 H ILE 31 H ILE 31 -2.573 3.264 -1.330 202 HA ILE 31 HA ILE 31 -5.273 2.990 -0.174 203 HB ILE 31 HB ILE 31 -2.501 2.637 0.911 204 HG12 ILE 31 2HG1 ILE 31 -3.283 0.342 1.377 205 HG13 ILE 31 3HG1 ILE 31 -4.836 0.665 0.584 206 HG21 ILE 31 1HG2 ILE 31 -3.803 1.651 2.910 207 HG22 ILE 31 2HG2 ILE 31 -3.440 3.428 2.791 208 HG23 ILE 31 3HG2 ILE 31 -5.029 2.823 2.529 209 HD11 ILE 31 3HD1 ILE 31 -3.884 1.037 -1.548 210 HD12 ILE 31 1HD1 ILE 31 -2.255 0.850 -0.834 211 HD13 ILE 31 2HD1 ILE 31 -3.239 -0.552 -0.820 212 H LYS 32 H LYS 32 -3.083 5.722 -0.212 213 HA LYS 32 HA LYS 32 -4.271 6.806 2.305 214 HB2 LYS 32 2HB LYS 32 -1.905 7.158 1.600 215 HB3 LYS 32 3HB LYS 32 -2.423 8.047 0.190 216 HG2 LYS 32 2HG LYS 32 -3.292 9.848 1.451 217 HG3 LYS 32 3HG LYS 32 -3.125 8.848 2.938 218 HD2 LYS 32 2HD LYS 32 -0.685 8.938 2.739 219 HD3 LYS 32 3HD LYS 32 -0.924 10.052 1.345 220 HE2 LYS 32 2HE LYS 32 -1.837 11.761 2.695 221 HE3 LYS 32 3HE LYS 32 -1.743 10.770 4.128 222 HZ1 LYS 32 3HZ LYS 32 0.816 10.757 3.714 223 HZ2 LYS 32 1HZ LYS 32 0.450 11.578 2.405 224 HZ3 LYS 32 2HZ LYS 32 0.215 12.323 3.752 225 H ALA 33 H ALA 33 -4.560 7.396 -1.282 226 HA ALA 33 HA ALA 33 -6.434 9.449 -1.199 227 HB1 ALA 33 1HB ALA 33 -5.783 7.293 -3.241 228 HB2 ALA 33 2HB ALA 33 -7.012 8.641 -3.394 229 HB3 ALA 33 3HB ALA 33 -5.276 8.963 -3.196 230 H ILE 34 H ILE 34 -7.066 5.999 -1.811 231 HA ILE 34 HA ILE 34 -9.790 6.116 -1.344 232 HB ILE 34 HB ILE 34 -9.775 3.665 -0.748 233 HG12 ILE 34 2HG1 ILE 34 -7.177 3.121 -1.729 234 HG13 ILE 34 3HG1 ILE 34 -7.038 3.938 -0.239 235 HG21 ILE 34 1HG2 ILE 34 -10.221 4.511 -2.828 236 HG22 ILE 34 2HG2 ILE 34 -8.562 4.708 -3.301 237 HG23 ILE 34 3HG2 ILE 34 -9.139 3.053 -3.007 238 HD11 ILE 34 3HD1 ILE 34 -6.885 1.502 -0.157 239 HD12 ILE 34 1HD1 ILE 34 -8.370 2.014 0.812 240 HD13 ILE 34 2HD1 ILE 34 -8.574 1.392 -0.815 241 H ALA 35 H ALA 35 -7.402 5.530 1.359 242 HA ALA 35 HA ALA 35 -9.199 4.768 3.341 243 HB1 ALA 35 1HB ALA 35 -6.876 4.465 3.433 244 HB2 ALA 35 2HB ALA 35 -6.704 6.360 3.650 245 HB3 ALA 35 3HB ALA 35 -7.513 5.215 4.783 246 H ALA 36 H ALA 36 -8.515 8.014 2.189 247 HA ALA 36 HA ALA 36 -10.151 9.413 4.075 248 HB1 ALA 36 1HB ALA 36 -10.141 11.145 2.206 249 HB2 ALA 36 2HB ALA 36 -8.647 10.439 2.548 250 HB3 ALA 36 3HB ALA 36 -9.669 10.006 1.073 251 H ILE 37 H ILE 37 -10.989 8.000 0.766 252 HA ILE 37 HA ILE 37 -13.643 8.774 0.978 253 HB ILE 37 HB ILE 37 -12.097 7.090 -0.853 254 HG12 ILE 37 2HG1 ILE 37 -13.349 8.448 -2.489 255 HG13 ILE 37 3HG1 ILE 37 -14.063 9.424 -1.245 256 HG21 ILE 37 1HG2 ILE 37 -15.016 6.721 -0.751 257 HG22 ILE 37 2HG2 ILE 37 -14.024 6.335 -2.106 258 HG23 ILE 37 3HG2 ILE 37 -13.791 5.423 -0.529 259 HD11 ILE 37 3HD1 ILE 37 -11.143 9.152 -1.398 260 HD12 ILE 37 1HD1 ILE 37 -12.109 10.363 -2.289 261 HD13 ILE 37 2HD1 ILE 37 -12.107 10.387 -0.506 262 H ILE 38 H ILE 38 -12.114 5.811 1.649 263 HA ILE 38 HA ILE 38 -14.344 4.316 2.432 264 HB ILE 38 HB ILE 38 -11.438 4.015 3.235 265 HG12 ILE 38 2HG1 ILE 38 -13.413 2.719 1.206 266 HG13 ILE 38 3HG1 ILE 38 -11.982 3.709 0.788 267 HG21 ILE 38 1HG2 ILE 38 -12.529 2.836 4.883 268 HG22 ILE 38 2HG2 ILE 38 -13.367 1.832 3.665 269 HG23 ILE 38 3HG2 ILE 38 -11.582 1.897 3.787 270 HD11 ILE 38 3HD1 ILE 38 -10.571 1.837 1.666 271 HD12 ILE 38 1HD1 ILE 38 -11.966 0.779 1.502 272 HD13 ILE 38 2HD1 ILE 38 -11.358 1.595 0.091 273 H LYS 39 H LYS 39 -12.146 5.924 4.803 274 HA LYS 39 HA LYS 39 -13.569 5.256 7.058 275 HB2 LYS 39 2HB LYS 39 -11.299 6.372 6.971 276 HB3 LYS 39 3HB LYS 39 -12.008 7.824 6.310 277 HG2 LYS 39 2HG LYS 39 -13.293 8.168 8.445 278 HG3 LYS 39 3HG LYS 39 -12.497 6.691 9.040 279 HD2 LYS 39 2HD LYS 39 -10.251 7.785 8.488 280 HD3 LYS 39 3HD LYS 39 -11.125 9.299 8.183 281 HE2 LYS 39 2HE LYS 39 -11.931 9.510 10.318 282 HE3 LYS 39 3HE LYS 39 -11.501 7.956 10.857 283 HZ1 LYS 39 3HZ LYS 39 -9.832 10.345 10.546 284 HZ2 LYS 39 1HZ LYS 39 -9.894 9.293 11.727 285 HZ3 LYS 39 2HZ LYS 39 -9.077 8.835 10.482 286 H ALA 40 H ALA 40 -14.321 7.833 4.640 287 HA ALA 40 HA ALA 40 -16.299 9.156 6.234 288 HB1 ALA 40 1HB ALA 40 -15.472 9.311 3.440 289 HB2 ALA 40 2HB ALA 40 -16.633 10.406 3.985 290 HB3 ALA 40 3HB ALA 40 -14.969 10.482 4.715 291 H GLY 41 H GLY 41 -16.184 6.719 3.946 292 HA2 GLY 41 2HA GLY 41 -19.075 6.753 3.339 293 HA3 GLY 41 3HA GLY 41 -17.836 5.664 2.754 294 H GLY 42 H GLY 42 -19.030 3.799 3.149 295 HA2 GLY 42 2HA GLY 42 -20.140 3.114 5.801 296 HA3 GLY 42 3HA GLY 42 -21.042 2.913 4.318 297 H TRP 43 H TRP 43 -17.706 2.135 4.035 298 HA TRP 43 HA TRP 43 -18.360 -0.551 3.619 299 HB2 TRP 43 2HB TRP 43 -15.694 0.875 3.615 300 HB3 TRP 43 3HB TRP 43 -15.881 -0.870 3.307 301 HD1 TRP 43 1HD TRP 43 -16.872 -1.673 1.002 302 HE1 TRP 43 1HE TRP 43 -17.017 -0.738 -1.220 303 HE3 TRP 43 3HE TRP 43 -16.006 3.059 2.412 304 HZ2 TRP 43 2HZ TRP 43 -17.177 2.143 -2.318 305 HZ3 TRP 43 3HZ TRP 43 -15.751 4.844 0.664 306 HH2 TRP 43 2HH TRP 43 -16.748 4.404 -1.637 307 HN1 NH2 44 2HN NH2 44 -16.885 -0.126 7.433 308 HN2 NH2 44 H NH2 44 -17.245 1.224 6.338 309 H1 ACE 45 3HH3 ACE 45 -20.641 -4.600 -1.931 310 H2 ACE 45 1HH3 ACE 45 -21.722 -4.341 -3.440 311 H3 ACE 45 2HH3 ACE 45 -22.361 -4.077 -1.833 312 H ALA 46 H ALA 46 -20.263 -6.325 -3.117 313 HA ALA 46 HA ALA 46 -22.282 -8.635 -3.268 314 HB1 ALA 46 1HB ALA 46 -20.886 -8.039 -5.094 315 HB2 ALA 46 2HB ALA 46 -19.406 -8.357 -4.341 316 HB3 ALA 46 3HB ALA 46 -20.635 -9.703 -4.581 317 H LYS 47 H LYS 47 -21.590 -10.839 -2.560 318 HA LYS 47 HA LYS 47 -21.370 -10.458 0.282 319 HB2 LYS 47 2HB LYS 47 -21.441 -13.137 -1.162 320 HB3 LYS 47 3HB LYS 47 -21.554 -12.953 0.597 321 HG2 LYS 47 2HG LYS 47 -23.572 -11.707 0.462 322 HG3 LYS 47 3HG LYS 47 -23.635 -11.865 -1.266 323 HD2 LYS 47 2HD LYS 47 -25.104 -13.487 -0.345 324 HD3 LYS 47 3HD LYS 47 -23.751 -14.387 -0.980 325 HE2 LYS 47 2HE LYS 47 -22.811 -14.711 1.199 326 HE3 LYS 47 3HE LYS 47 -23.947 -13.717 2.038 327 HZ1 LYS 47 3HZ LYS 47 -25.614 -15.351 0.835 328 HZ2 LYS 47 1HZ LYS 47 -24.313 -16.339 1.122 329 HZ3 LYS 47 2HZ LYS 47 -24.892 -15.557 2.363 330 H ALA 48 H ALA 48 -19.069 -11.300 -2.142 331 HA ALA 48 HA ALA 48 -17.073 -11.818 0.058 332 HB1 ALA 48 1HB ALA 48 -15.508 -12.117 -1.903 333 HB2 ALA 48 2HB ALA 48 -16.956 -13.194 -2.013 334 HB3 ALA 48 3HB ALA 48 -16.830 -11.765 -2.990 335 H ALA 49 H ALA 49 -18.056 -9.314 -2.239 336 HA ALA 49 HA ALA 49 -15.932 -7.586 -1.662 337 HB1 ALA 49 1HB ALA 49 -18.896 -7.079 -2.108 338 HB2 ALA 49 2HB ALA 49 -17.853 -5.787 -2.130 339 HB3 ALA 49 3HB ALA 49 -17.855 -7.071 -3.464 340 H ALA 50 H ALA 50 -19.131 -7.386 0.188 341 HA ALA 50 HA ALA 50 -17.820 -6.026 2.287 342 HB1 ALA 50 1HB ALA 50 -19.842 -5.800 3.102 343 HB2 ALA 50 2HB ALA 50 -20.293 -5.837 1.482 344 HB3 ALA 50 3HB ALA 50 -20.511 -7.333 2.229 345 H ALA 51 H ALA 51 -16.824 -8.941 1.626 346 HA ALA 51 HA ALA 51 -16.650 -9.743 4.469 347 HB1 ALA 51 1HB ALA 51 -17.573 -11.637 3.106 348 HB2 ALA 51 2HB ALA 51 -16.282 -11.333 1.936 349 HB3 ALA 51 3HB ALA 51 -15.964 -12.032 3.514 350 H ALA 52 H ALA 52 -14.701 -9.712 1.533 351 HA ALA 52 HA ALA 52 -12.146 -9.427 2.774 352 HB1 ALA 52 1HB ALA 52 -12.690 -10.128 0.334 353 HB2 ALA 52 2HB ALA 52 -12.975 -8.399 -0.011 354 HB3 ALA 52 3HB ALA 52 -11.390 -8.870 0.427 355 H ILE 53 H ILE 53 -14.031 -6.857 1.259 356 HA ILE 53 HA ILE 53 -12.274 -4.913 2.362 357 HB ILE 53 HB ILE 53 -14.966 -4.867 0.892 358 HG12 ILE 53 2HG1 ILE 53 -13.811 -3.366 -0.649 359 HG13 ILE 53 3HG1 ILE 53 -12.317 -3.555 0.137 360 HG21 ILE 53 1HG2 ILE 53 -14.985 -2.352 0.992 361 HG22 ILE 53 2HG2 ILE 53 -15.386 -3.292 2.459 362 HG23 ILE 53 3HG2 ILE 53 -13.831 -2.533 2.399 363 HD11 ILE 53 3HD1 ILE 53 -13.996 -5.882 -0.911 364 HD12 ILE 53 1HD1 ILE 53 -12.697 -5.090 -1.875 365 HD13 ILE 53 2HD1 ILE 53 -12.367 -6.003 -0.346 366 H LYS 54 H LYS 54 -15.343 -6.373 3.566 367 HA LYS 54 HA LYS 54 -15.714 -4.387 5.560 368 HB2 LYS 54 2HB LYS 54 -17.255 -6.278 4.552 369 HB3 LYS 54 3HB LYS 54 -16.444 -7.266 5.792 370 HG2 LYS 54 2HG LYS 54 -17.276 -5.744 7.542 371 HG3 LYS 54 3HG LYS 54 -18.093 -4.783 6.316 372 HD2 LYS 54 2HD LYS 54 -19.732 -6.196 7.465 373 HD3 LYS 54 3HD LYS 54 -19.488 -6.597 5.744 374 HE2 LYS 54 2HE LYS 54 -18.171 -8.512 6.287 375 HE3 LYS 54 3HE LYS 54 -17.895 -8.110 7.926 376 HZ1 LYS 54 3HZ LYS 54 -20.453 -9.021 6.772 377 HZ2 LYS 54 1HZ LYS 54 -19.584 -9.787 7.955 378 HZ3 LYS 54 2HZ LYS 54 -20.253 -8.328 8.231 379 H ALA 55 H ALA 55 -13.391 -7.089 5.532 380 HA ALA 55 HA ALA 55 -12.814 -6.805 8.425 381 HB1 ALA 55 1HB ALA 55 -10.961 -8.197 7.745 382 HB2 ALA 55 2HB ALA 55 -12.439 -8.879 7.177 383 HB3 ALA 55 3HB ALA 55 -11.307 -7.993 6.029 384 H ILE 56 H ILE 56 -10.852 -5.943 5.486 385 HA ILE 56 HA ILE 56 -9.105 -4.671 7.011 386 HB ILE 56 HB ILE 56 -8.776 -3.197 4.795 387 HG12 ILE 56 2HG1 ILE 56 -9.785 -5.497 3.331 388 HG13 ILE 56 3HG1 ILE 56 -10.966 -4.297 3.953 389 HG21 ILE 56 1HG2 ILE 56 -7.262 -5.170 5.841 390 HG22 ILE 56 2HG2 ILE 56 -8.033 -6.117 4.676 391 HG23 ILE 56 3HG2 ILE 56 -7.129 -4.583 4.125 392 HD11 ILE 56 3HD1 ILE 56 -8.686 -3.420 2.220 393 HD12 ILE 56 1HD1 ILE 56 -10.264 -3.730 1.725 394 HD13 ILE 56 2HD1 ILE 56 -9.828 -2.456 3.052 395 H ALA 57 H ALA 57 -11.969 -3.125 5.432 396 HA ALA 57 HA ALA 57 -11.479 -0.371 5.487 397 HB1 ALA 57 1HB ALA 57 -13.907 -0.078 5.325 398 HB2 ALA 57 2HB ALA 57 -13.431 -1.428 4.384 399 HB3 ALA 57 3HB ALA 57 -14.115 -1.657 6.029 400 H ALA 58 H ALA 58 -13.119 -2.413 8.026 401 HA ALA 58 HA ALA 58 -13.505 -0.246 9.857 402 HB1 ALA 58 1HB ALA 58 -14.752 -2.531 9.915 403 HB2 ALA 58 2HB ALA 58 -13.217 -3.106 10.586 404 HB3 ALA 58 3HB ALA 58 -14.131 -1.965 11.492 405 H ILE 59 H ILE 59 -10.771 -2.484 9.586 406 HA ILE 59 HA ILE 59 -9.370 -1.496 11.906 407 HB ILE 59 HB ILE 59 -8.637 -3.069 9.409 408 HG12 ILE 59 2HG1 ILE 59 -8.409 -4.141 12.164 409 HG13 ILE 59 3HG1 ILE 59 -10.070 -3.817 11.738 410 HG21 ILE 59 1HG2 ILE 59 -6.840 -2.413 11.830 411 HG22 ILE 59 2HG2 ILE 59 -6.623 -3.717 10.789 412 HG23 ILE 59 3HG2 ILE 59 -6.446 -2.081 10.143 413 HD11 ILE 59 3HD1 ILE 59 -10.044 -5.099 9.829 414 HD12 ILE 59 1HD1 ILE 59 -8.311 -5.407 9.916 415 HD13 ILE 59 2HD1 ILE 59 -9.404 -6.143 11.134 416 H ILE 60 H ILE 60 -9.392 -0.778 8.648 417 HA ILE 60 HA ILE 60 -7.457 1.324 8.494 418 HB ILE 60 HB ILE 60 -9.482 0.275 6.499 419 HG12 ILE 60 2HG1 ILE 60 -6.510 0.644 6.408 420 HG13 ILE 60 3HG1 ILE 60 -7.316 -0.814 6.965 421 HG21 ILE 60 1HG2 ILE 60 -8.710 2.046 4.904 422 HG22 ILE 60 2HG2 ILE 60 -9.316 2.903 6.300 423 HG23 ILE 60 3HG2 ILE 60 -7.577 2.609 5.997 424 HD11 ILE 60 3HD1 ILE 60 -6.591 -0.949 4.655 425 HD12 ILE 60 1HD1 ILE 60 -8.394 -1.103 4.815 426 HD13 ILE 60 2HD1 ILE 60 -7.750 0.386 4.186 427 H LYS 61 H LYS 61 -10.832 1.442 8.991 428 HA LYS 61 HA LYS 61 -11.201 4.281 9.139 429 HB2 LYS 61 2HB LYS 61 -12.928 2.538 8.931 430 HB3 LYS 61 3HB LYS 61 -12.787 2.163 10.616 431 HG2 LYS 61 2HG LYS 61 -13.428 4.449 11.222 432 HG3 LYS 61 3HG LYS 61 -13.473 4.856 9.513 433 HD2 LYS 61 2HD LYS 61 -15.417 3.314 9.226 434 HD3 LYS 61 3HD LYS 61 -15.215 2.822 10.889 435 HE2 LYS 61 2HE LYS 61 -15.726 5.239 11.548 436 HE3 LYS 61 3HE LYS 61 -16.043 5.749 9.946 437 HZ1 LYS 61 3HZ LYS 61 -17.628 3.471 11.053 438 HZ2 LYS 61 1HZ LYS 61 -18.036 5.116 10.941 439 HZ3 LYS 61 2HZ LYS 61 -17.608 4.250 9.659 440 H ALA 62 H ALA 62 -10.178 1.884 11.572 441 HA ALA 62 HA ALA 62 -10.094 3.959 13.616 442 HB1 ALA 62 1HB ALA 62 -9.425 1.989 15.148 443 HB2 ALA 62 2HB ALA 62 -10.864 1.684 14.278 444 HB3 ALA 62 3HB ALA 62 -9.413 1.038 13.629 445 H GLY 63 H GLY 63 -8.087 3.611 11.076 446 HA2 GLY 63 2HA GLY 63 -5.604 3.707 12.708 447 HA3 GLY 63 3HA GLY 63 -5.767 2.882 11.146 448 H GLY 64 H GLY 64 -3.732 4.786 11.449 449 HA2 GLY 64 2HA GLY 64 -4.273 7.325 10.440 450 HA3 GLY 64 3HA GLY 64 -2.754 6.526 10.672 451 H TRP 65 H TRP 65 -4.924 4.645 8.583 452 HA TRP 65 HA TRP 65 -3.041 5.149 6.596 453 HB2 TRP 65 2HB TRP 65 -5.595 3.657 6.625 454 HB3 TRP 65 3HB TRP 65 -4.877 3.830 5.052 455 HD1 TRP 65 1HD TRP 65 -2.451 2.970 4.675 456 HE1 TRP 65 1HE TRP 65 -1.358 0.660 5.624 457 HE3 TRP 65 3HE TRP 65 -5.650 1.906 8.456 458 HZ2 TRP 65 2HZ TRP 65 -2.040 -1.352 7.439 459 HZ3 TRP 65 3HZ TRP 65 -5.563 -0.042 9.606 460 HH2 TRP 65 2HH TRP 65 -3.811 -1.919 9.100 461 HN1 NH2 66 2HN NH2 66 -6.177 7.731 5.910 462 HN2 NH2 66 H NH2 66 -6.201 6.688 7.350 463 H1 ACE 67 3HH3 ACE 67 8.714 0.948 6.043 464 H2 ACE 67 1HH3 ACE 67 7.999 0.277 7.522 465 H3 ACE 67 2HH3 ACE 67 8.908 -0.782 6.395 466 H ALA 68 H ALA 68 6.161 1.489 6.792 467 HA ALA 68 HA ALA 68 3.942 1.275 6.491 468 HB1 ALA 68 1HB ALA 68 3.058 0.969 4.393 469 HB2 ALA 68 2HB ALA 68 4.331 2.081 4.335 470 HB3 ALA 68 3HB ALA 68 4.586 0.477 3.662 471 H LYS 69 H LYS 69 4.967 -0.487 8.016 472 HA LYS 69 HA LYS 69 4.768 -3.253 7.499 473 HB2 LYS 69 2HB LYS 69 5.322 -1.555 9.877 474 HB3 LYS 69 3HB LYS 69 5.024 -3.184 10.214 475 HG2 LYS 69 2HG LYS 69 7.221 -2.026 8.420 476 HG3 LYS 69 3HG LYS 69 7.431 -2.746 10.038 477 HD2 LYS 69 2HD LYS 69 6.746 -4.236 7.572 478 HD3 LYS 69 3HD LYS 69 8.227 -4.352 8.460 479 HE2 LYS 69 2HE LYS 69 5.513 -5.254 9.442 480 HE3 LYS 69 3HE LYS 69 6.817 -6.280 8.832 481 HZ1 LYS 69 3HZ LYS 69 7.129 -4.659 11.232 482 HZ2 LYS 69 1HZ LYS 69 6.705 -6.170 11.363 483 HZ3 LYS 69 2HZ LYS 69 8.108 -5.827 10.580 484 H ALA 70 H ALA 70 2.212 -1.052 8.505 485 HA ALA 70 HA ALA 70 0.605 -3.529 9.005 486 HB1 ALA 70 1HB ALA 70 0.399 -0.542 9.446 487 HB2 ALA 70 2HB ALA 70 -1.019 -1.572 9.521 488 HB3 ALA 70 3HB ALA 70 0.349 -1.675 10.697 489 H ALA 71 H ALA 71 0.905 -0.749 6.696 490 HA ALA 71 HA ALA 71 -1.328 -1.300 5.142 491 HB1 ALA 71 1HB ALA 71 1.464 -0.286 4.233 492 HB2 ALA 71 2HB ALA 71 -0.083 -0.180 3.346 493 HB3 ALA 71 3HB ALA 71 0.189 0.706 4.825 494 H ALA 72 H ALA 72 1.909 -2.694 4.925 495 HA ALA 72 HA ALA 72 0.996 -4.788 3.134 496 HB1 ALA 72 1HB ALA 72 3.357 -3.695 3.270 497 HB2 ALA 72 2HB ALA 72 3.641 -4.982 4.524 498 HB3 ALA 72 3HB ALA 72 3.219 -5.447 2.922 499 H ALA 73 H ALA 73 -0.141 -4.608 5.788 500 HA ALA 73 HA ALA 73 0.055 -7.521 6.385 501 HB1 ALA 73 1HB ALA 73 -1.050 -6.964 8.631 502 HB2 ALA 73 2HB ALA 73 0.741 -6.515 8.439 503 HB3 ALA 73 3HB ALA 73 -0.564 -5.290 8.337 504 H ALA 74 H ALA 74 -2.042 -4.814 6.803 505 HA ALA 74 HA ALA 74 -4.468 -6.062 6.810 506 HB1 ALA 74 1HB ALA 74 -4.490 -3.781 7.497 507 HB2 ALA 74 2HB ALA 74 -3.702 -3.140 6.124 508 HB3 ALA 74 3HB ALA 74 -5.267 -3.706 5.853 509 H ILE 75 H ILE 75 -2.890 -4.433 4.090 510 HA ILE 75 HA ILE 75 -4.619 -5.286 1.928 511 HB ILE 75 HB ILE 75 -2.031 -3.719 2.110 512 HG12 ILE 75 2HG1 ILE 75 -3.146 -1.817 1.397 513 HG13 ILE 75 3HG1 ILE 75 -4.594 -2.701 1.016 514 HG21 ILE 75 1HG2 ILE 75 -1.859 -4.834 0.084 515 HG22 ILE 75 2HG2 ILE 75 -3.481 -4.262 -0.436 516 HG23 ILE 75 3HG2 ILE 75 -2.094 -3.127 -0.173 517 HD11 ILE 75 3HD1 ILE 75 -5.122 -2.933 3.289 518 HD12 ILE 75 1HD1 ILE 75 -3.561 -2.106 3.876 519 HD13 ILE 75 2HD1 ILE 75 -4.643 -1.166 3.040 520 H LYS 76 H LYS 76 -1.218 -6.166 2.782 521 HA LYS 76 HA LYS 76 -0.566 -7.640 0.502 522 HB2 LYS 76 2HB LYS 76 0.951 -6.990 2.272 523 HB3 LYS 76 3HB LYS 76 0.200 -8.111 3.368 524 HG2 LYS 76 2HG LYS 76 2.242 -9.018 2.272 525 HG3 LYS 76 3HG LYS 76 0.907 -10.043 1.836 526 HD2 LYS 76 2HD LYS 76 0.773 -9.099 -0.408 527 HD3 LYS 76 3HD LYS 76 2.134 -8.017 0.114 528 HE2 LYS 76 2HE LYS 76 3.372 -10.164 0.792 529 HE3 LYS 76 3HE LYS 76 2.142 -10.967 -0.198 530 HZ1 LYS 76 3HZ LYS 76 3.138 -10.064 -2.145 531 HZ2 LYS 76 1HZ LYS 76 3.790 -8.782 -1.328 532 HZ3 LYS 76 2HZ LYS 76 4.382 -10.268 -1.200 533 H ALA 77 H ALA 77 -2.294 -8.660 3.414 534 HA ALA 77 HA ALA 77 -2.864 -11.348 2.694 535 HB1 ALA 77 1HB ALA 77 -4.373 -9.317 4.502 536 HB2 ALA 77 2HB ALA 77 -4.579 -11.021 4.626 537 HB3 ALA 77 3HB ALA 77 -3.077 -10.457 5.017 538 H ILE 78 H ILE 78 -5.460 -8.559 2.391 539 HA ILE 78 HA ILE 78 -7.120 -10.272 0.995 540 HB ILE 78 HB ILE 78 -7.880 -7.863 0.051 541 HG12 ILE 78 2HG1 ILE 78 -6.541 -6.822 2.432 542 HG13 ILE 78 3HG1 ILE 78 -5.759 -6.886 0.854 543 HG21 ILE 78 1HG2 ILE 78 -9.135 -7.731 2.079 544 HG22 ILE 78 2HG2 ILE 78 -8.935 -9.429 1.762 545 HG23 ILE 78 3HG2 ILE 78 -7.822 -8.628 3.011 546 HD11 ILE 78 3HD1 ILE 78 -7.289 -5.368 -0.086 547 HD12 ILE 78 1HD1 ILE 78 -8.559 -5.741 1.057 548 HD13 ILE 78 2HD1 ILE 78 -7.068 -4.726 1.495 549 H ALA 79 H ALA 79 -4.430 -8.278 -0.273 550 HA ALA 79 HA ALA 79 -5.330 -7.752 -2.918 551 HB1 ALA 79 1HB ALA 79 -3.705 -6.617 -1.583 552 HB2 ALA 79 2HB ALA 79 -2.630 -8.007 -1.771 553 HB3 ALA 79 3HB ALA 79 -3.220 -6.976 -3.173 554 H ALA 80 H ALA 80 -3.668 -10.730 -1.676 555 HA ALA 80 HA ALA 80 -3.511 -12.004 -4.145 556 HB1 ALA 80 1HB ALA 80 -2.870 -13.801 -3.103 557 HB2 ALA 80 2HB ALA 80 -2.356 -12.463 -2.114 558 HB3 ALA 80 3HB ALA 80 -3.704 -13.529 -1.557 559 H ILE 81 H ILE 81 -6.082 -12.138 -1.802 560 HA ILE 81 HA ILE 81 -7.801 -13.967 -3.252 561 HB ILE 81 HB ILE 81 -8.455 -11.911 -1.069 562 HG12 ILE 81 2HG1 ILE 81 -8.825 -14.467 -0.110 563 HG13 ILE 81 3HG1 ILE 81 -7.396 -14.618 -1.125 564 HG21 ILE 81 1HG2 ILE 81 -10.266 -13.856 -2.452 565 HG22 ILE 81 2HG2 ILE 81 -10.625 -13.098 -0.843 566 HG23 ILE 81 3HG2 ILE 81 -10.502 -12.201 -2.404 567 HD11 ILE 81 3HD1 ILE 81 -6.508 -12.589 -0.071 568 HD12 ILE 81 1HD1 ILE 81 -7.763 -12.652 1.164 569 HD13 ILE 81 2HD1 ILE 81 -6.585 -14.037 1.018 570 H ILE 82 H ILE 82 -7.476 -10.443 -3.132 571 HA ILE 82 HA ILE 82 -9.774 -9.999 -4.734 572 HB ILE 82 HB ILE 82 -7.575 -8.293 -3.631 573 HG12 ILE 82 2HG1 ILE 82 -10.571 -8.506 -3.300 574 HG13 ILE 82 3HG1 ILE 82 -9.265 -8.870 -2.151 575 HG21 ILE 82 1HG2 ILE 82 -8.278 -6.292 -4.637 576 HG22 ILE 82 2HG2 ILE 82 -7.878 -7.356 -5.844 577 HG23 ILE 82 3HG2 ILE 82 -9.680 -7.137 -5.405 578 HD11 ILE 82 3HD1 ILE 82 -10.137 -6.199 -3.116 579 HD12 ILE 82 1HD1 ILE 82 -10.476 -6.789 -1.535 580 HD13 ILE 82 2HD1 ILE 82 -8.714 -6.493 -2.010 581 H LYS 83 H LYS 83 -6.517 -10.481 -5.554 582 HA LYS 83 HA LYS 83 -6.351 -9.648 -8.210 583 HB2 LYS 83 2HB LYS 83 -4.430 -10.229 -6.820 584 HB3 LYS 83 3HB LYS 83 -4.928 -11.935 -7.006 585 HG2 LYS 83 2HG LYS 83 -4.616 -11.921 -9.362 586 HG3 LYS 83 3HG LYS 83 -4.489 -10.137 -9.346 587 HD2 LYS 83 2HD LYS 83 -2.421 -11.868 -7.994 588 HD3 LYS 83 3HD LYS 83 -2.398 -11.419 -9.717 589 HE2 LYS 83 2HE LYS 83 -1.903 -9.280 -9.333 590 HE3 LYS 83 3HE LYS 83 -2.618 -9.032 -7.831 591 HZ1 LYS 83 3HZ LYS 83 -0.813 -10.274 -6.815 592 HZ2 LYS 83 1HZ LYS 83 -0.073 -10.451 -8.245 593 HZ3 LYS 83 2HZ LYS 83 -0.394 -8.946 -7.522 594 H ALA 84 H ALA 84 -7.416 -12.700 -6.899 595 HA ALA 84 HA ALA 84 -7.956 -13.779 -9.528 596 HB1 ALA 84 1HB ALA 84 -7.047 -15.104 -7.764 597 HB2 ALA 84 2HB ALA 84 -8.417 -14.838 -6.678 598 HB3 ALA 84 3HB ALA 84 -8.584 -15.801 -8.239 599 H GLY 85 H GLY 85 -9.594 -12.276 -6.897 600 HA2 GLY 85 2HA GLY 85 -12.197 -13.059 -7.429 601 HA3 GLY 85 3HA GLY 85 -11.678 -11.760 -6.340 602 H GLY 86 H GLY 86 -10.694 -10.589 -9.182 603 HA2 GLY 86 2HA GLY 86 -11.718 -9.754 -11.090 604 HA3 GLY 86 3HA GLY 86 -13.269 -10.381 -10.481 605 H TRP 87 H TRP 87 -12.006 -8.502 -8.209 606 HA TRP 87 HA TRP 87 -14.110 -6.533 -8.156 607 HB2 TRP 87 2HB TRP 87 -11.476 -7.223 -6.888 608 HB3 TRP 87 3HB TRP 87 -12.209 -5.619 -6.636 609 HD1 TRP 87 1HD TRP 87 -14.464 -5.509 -5.394 610 HE1 TRP 87 1HE TRP 87 -15.272 -6.750 -3.249 611 HE3 TRP 87 3HE TRP 87 -11.587 -9.547 -5.835 612 HZ2 TRP 87 2HZ TRP 87 -14.654 -9.218 -1.910 613 HZ3 TRP 87 3HZ TRP 87 -11.725 -11.410 -4.074 614 HH2 TRP 87 2HH TRP 87 -13.275 -11.289 -2.252 615 HN1 NH2 88 2HN NH2 88 -11.067 -4.573 -10.009 616 HN2 NH2 88 H NH2 88 -10.858 -6.335 -9.698 Start of MODEL 3 1 H1 ACE 1 3HH3 ACE 1 -23.859 1.419 2.368 2 H2 ACE 1 1HH3 ACE 1 -22.394 2.147 3.263 3 H3 ACE 1 2HH3 ACE 1 -23.146 3.004 2.012 4 H ALA 2 H ALA 2 -22.741 -0.436 1.725 5 HA ALA 2 HA ALA 2 -20.210 -0.517 0.570 6 HB1 ALA 2 1HB ALA 2 -20.706 -2.956 0.237 7 HB2 ALA 2 2HB ALA 2 -21.270 -2.339 1.808 8 HB3 ALA 2 3HB ALA 2 -22.377 -2.662 0.417 9 H LYS 3 H LYS 3 -23.448 0.088 -0.967 10 HA LYS 3 HA LYS 3 -22.953 -1.055 -3.445 11 HB2 LYS 3 2HB LYS 3 -24.997 -0.242 -2.401 12 HB3 LYS 3 3HB LYS 3 -24.634 1.424 -2.662 13 HG2 LYS 3 2HG LYS 3 -24.587 -0.333 -5.065 14 HG3 LYS 3 3HG LYS 3 -26.113 0.219 -4.329 15 HD2 LYS 3 2HD LYS 3 -25.467 2.552 -4.487 16 HD3 LYS 3 3HD LYS 3 -23.854 1.960 -5.077 17 HE2 LYS 3 2HE LYS 3 -25.203 2.946 -6.837 18 HE3 LYS 3 3HE LYS 3 -24.649 1.393 -7.217 19 HZ1 LYS 3 3HZ LYS 3 -26.914 1.645 -7.813 20 HZ2 LYS 3 1HZ LYS 3 -27.001 0.668 -6.447 21 HZ3 LYS 3 2HZ LYS 3 -27.347 2.267 -6.402 22 H ALA 4 H ALA 4 -21.226 1.710 -2.082 23 HA ALA 4 HA ALA 4 -20.459 2.696 -4.666 24 HB1 ALA 4 1HB ALA 4 -18.983 4.052 -3.219 25 HB2 ALA 4 2HB ALA 4 -20.709 4.091 -2.811 26 HB3 ALA 4 3HB ALA 4 -19.538 3.149 -1.810 27 H ALA 5 H ALA 5 -19.819 -0.251 -3.451 28 HA ALA 5 HA ALA 5 -17.130 -0.442 -3.016 29 HB1 ALA 5 1HB ALA 5 -19.282 -2.497 -3.742 30 HB2 ALA 5 2HB ALA 5 -17.719 -3.044 -3.520 31 HB3 ALA 5 3HB ALA 5 -18.340 -2.115 -2.136 32 H ALA 6 H ALA 6 -18.874 -1.349 -6.106 33 HA ALA 6 HA ALA 6 -16.225 -1.747 -7.250 34 HB1 ALA 6 1HB ALA 6 -19.068 -1.812 -8.385 35 HB2 ALA 6 2HB ALA 6 -17.644 -2.332 -9.200 36 HB3 ALA 6 3HB ALA 6 -18.290 -3.191 -7.759 37 H ALA 7 H ALA 7 -17.368 1.120 -6.331 38 HA ALA 7 HA ALA 7 -16.137 2.628 -8.633 39 HB1 ALA 7 1HB ALA 7 -18.442 3.274 -7.724 40 HB2 ALA 7 2HB ALA 7 -17.588 3.693 -6.190 41 HB3 ALA 7 3HB ALA 7 -17.054 4.460 -7.721 42 H ALA 8 H ALA 8 -16.008 2.383 -5.025 43 HA ALA 8 HA ALA 8 -13.419 3.674 -4.885 44 HB1 ALA 8 1HB ALA 8 -14.718 3.662 -2.867 45 HB2 ALA 8 2HB ALA 8 -14.799 1.846 -3.032 46 HB3 ALA 8 3HB ALA 8 -13.285 2.773 -2.708 47 H ILE 9 H ILE 9 -14.220 0.205 -5.123 48 HA ILE 9 HA ILE 9 -11.337 -0.586 -4.739 49 HB ILE 9 HB ILE 9 -14.007 -1.983 -4.835 50 HG12 ILE 9 2HG1 ILE 9 -12.914 -2.881 -2.653 51 HG13 ILE 9 3HG1 ILE 9 -11.772 -1.588 -2.720 52 HG21 ILE 9 1HG2 ILE 9 -12.983 -3.471 -5.983 53 HG22 ILE 9 2HG2 ILE 9 -11.374 -3.252 -5.132 54 HG23 ILE 9 3HG2 ILE 9 -12.616 -4.095 -4.366 55 HD11 ILE 9 3HD1 ILE 9 -13.657 -1.031 -1.233 56 HD12 ILE 9 1HD1 ILE 9 -13.411 0.044 -2.584 57 HD13 ILE 9 2HD1 ILE 9 -14.740 -1.282 -2.676 58 H LYS 10 H LYS 10 -13.712 -0.293 -7.235 59 HA LYS 10 HA LYS 10 -12.344 -1.784 -9.227 60 HB2 LYS 10 2HB LYS 10 -14.704 -1.035 -9.280 61 HB3 LYS 10 3HB LYS 10 -14.135 0.594 -9.530 62 HG2 LYS 10 2HG LYS 10 -13.084 -0.222 -11.713 63 HG3 LYS 10 3HG LYS 10 -13.739 -1.838 -11.336 64 HD2 LYS 10 2HD LYS 10 -15.128 -0.939 -12.952 65 HD3 LYS 10 3HD LYS 10 -16.012 -0.986 -11.434 66 HE2 LYS 10 2HE LYS 10 -16.557 0.936 -12.845 67 HE3 LYS 10 3HE LYS 10 -16.064 1.364 -11.226 68 HZ1 LYS 10 3HZ LYS 10 -14.071 2.268 -12.021 69 HZ2 LYS 10 1HZ LYS 10 -14.003 1.373 -13.323 70 HZ3 LYS 10 2HZ LYS 10 -15.105 2.573 -13.244 71 H ALA 11 H ALA 11 -11.913 1.412 -8.162 72 HA ALA 11 HA ALA 11 -10.081 2.279 -10.202 73 HB1 ALA 11 1HB ALA 11 -10.294 3.424 -7.387 74 HB2 ALA 11 2HB ALA 11 -9.697 4.192 -8.858 75 HB3 ALA 11 3HB ALA 11 -11.437 3.617 -8.723 76 H ILE 12 H ILE 12 -9.427 1.241 -6.803 77 HA ILE 12 HA ILE 12 -6.629 1.247 -7.196 78 HB ILE 12 HB ILE 12 -6.623 -0.116 -5.173 79 HG12 ILE 12 2HG1 ILE 12 -9.466 0.579 -4.749 80 HG13 ILE 12 3HG1 ILE 12 -8.866 -0.993 -5.315 81 HG21 ILE 12 1HG2 ILE 12 -6.311 2.453 -5.415 82 HG22 ILE 12 2HG2 ILE 12 -7.971 2.649 -5.014 83 HG23 ILE 12 3HG2 ILE 12 -6.783 1.750 -3.896 84 HD11 ILE 12 3HD1 ILE 12 -7.836 -1.510 -3.269 85 HD12 ILE 12 1HD1 ILE 12 -7.923 0.149 -2.692 86 HD13 ILE 12 2HD1 ILE 12 -9.476 -0.689 -2.976 87 H ALA 13 H ALA 13 -9.120 -1.594 -7.356 88 HA ALA 13 HA ALA 13 -7.196 -3.389 -7.016 89 HB1 ALA 13 1HB ALA 13 -9.136 -4.844 -8.269 90 HB2 ALA 13 2HB ALA 13 -9.572 -3.934 -6.829 91 HB3 ALA 13 3HB ALA 13 -9.916 -3.191 -8.377 92 H ALA 14 H ALA 14 -8.206 -2.099 -10.045 93 HA ALA 14 HA ALA 14 -6.523 -3.791 -11.746 94 HB1 ALA 14 1HB ALA 14 -7.733 -1.016 -12.144 95 HB2 ALA 14 2HB ALA 14 -6.866 -2.112 -13.328 96 HB3 ALA 14 3HB ALA 14 -8.422 -2.611 -12.649 97 H ILE 15 H ILE 15 -5.960 -0.835 -9.981 98 HA ILE 15 HA ILE 15 -3.365 -0.329 -10.920 99 HB ILE 15 HB ILE 15 -5.167 0.796 -8.883 100 HG12 ILE 15 2HG1 ILE 15 -4.643 2.857 -9.668 101 HG13 ILE 15 3HG1 ILE 15 -3.341 2.030 -10.584 102 HG21 ILE 15 1HG2 ILE 15 -3.456 0.567 -7.308 103 HG22 ILE 15 2HG2 ILE 15 -2.224 1.234 -8.556 104 HG23 ILE 15 3HG2 ILE 15 -3.410 2.208 -7.761 105 HD11 ILE 15 3HD1 ILE 15 -5.193 2.702 -12.140 106 HD12 ILE 15 1HD1 ILE 15 -5.340 0.995 -12.044 107 HD13 ILE 15 2HD1 ILE 15 -6.399 2.093 -11.222 108 H ILE 16 H ILE 16 -4.586 -2.217 -8.216 109 HA ILE 16 HA ILE 16 -2.266 -2.900 -6.731 110 HB ILE 16 HB ILE 16 -5.165 -3.510 -6.490 111 HG12 ILE 16 2HG1 ILE 16 -3.025 -2.086 -5.010 112 HG13 ILE 16 3HG1 ILE 16 -4.443 -1.375 -5.798 113 HG21 ILE 16 1HG2 ILE 16 -4.037 -5.718 -6.069 114 HG22 ILE 16 2HG2 ILE 16 -3.210 -4.783 -4.787 115 HG23 ILE 16 3HG2 ILE 16 -4.896 -4.870 -4.783 116 HD11 ILE 16 3HD1 ILE 16 -4.354 -2.846 -3.264 117 HD12 ILE 16 1HD1 ILE 16 -4.946 -1.257 -3.625 118 HD13 ILE 16 2HD1 ILE 16 -5.896 -2.728 -4.095 119 H LYS 17 H LYS 17 -4.308 -4.634 -9.035 120 HA LYS 17 HA LYS 17 -2.426 -6.674 -9.549 121 HB2 LYS 17 2HB LYS 17 -4.497 -5.492 -11.514 122 HB3 LYS 17 3HB LYS 17 -3.455 -6.899 -11.897 123 HG2 LYS 17 2HG LYS 17 -4.267 -8.160 -10.036 124 HG3 LYS 17 3HG LYS 17 -5.379 -6.840 -9.596 125 HD2 LYS 17 2HD LYS 17 -5.662 -8.506 -12.064 126 HD3 LYS 17 3HD LYS 17 -6.539 -8.535 -10.508 127 HE2 LYS 17 2HE LYS 17 -7.457 -6.268 -10.954 128 HE3 LYS 17 3HE LYS 17 -6.284 -6.180 -12.309 129 HZ1 LYS 17 3HZ LYS 17 -8.346 -6.720 -13.218 130 HZ2 LYS 17 1HZ LYS 17 -7.609 -8.227 -13.191 131 HZ3 LYS 17 2HZ LYS 17 -8.709 -7.864 -12.101 132 H ALA 18 H ALA 18 -2.456 -3.517 -11.248 133 HA ALA 18 HA ALA 18 -0.242 -4.365 -12.825 134 HB1 ALA 18 1HB ALA 18 -1.315 -1.557 -12.191 135 HB2 ALA 18 2HB ALA 18 -0.019 -1.974 -13.332 136 HB3 ALA 18 3HB ALA 18 -1.612 -2.587 -13.644 137 H GLY 19 H GLY 19 -0.361 -2.813 -9.645 138 HA2 GLY 19 2HA GLY 19 2.412 -2.307 -9.335 139 HA3 GLY 19 3HA GLY 19 1.004 -2.244 -8.242 140 H GLY 20 H GLY 20 2.853 -3.130 -6.731 141 HA2 GLY 20 2HA GLY 20 3.078 -6.028 -6.850 142 HA3 GLY 20 3HA GLY 20 4.321 -4.885 -6.342 143 H TRP 21 H TRP 21 0.979 -4.681 -5.297 144 HA TRP 21 HA TRP 21 1.814 -4.551 -2.548 145 HB2 TRP 21 2HB TRP 21 -0.862 -4.689 -3.940 146 HB3 TRP 21 3HB TRP 21 -0.772 -4.799 -2.183 147 HD1 TRP 21 1HD TRP 21 0.446 -2.781 -0.848 148 HE1 TRP 21 1HE TRP 21 -0.133 -0.363 -1.212 149 HE3 TRP 21 3HE TRP 21 -0.416 -2.825 -5.817 150 HZ2 TRP 21 2HZ TRP 21 -0.687 1.448 -3.458 151 HZ3 TRP 21 3HZ TRP 21 -0.873 -0.615 -7.130 152 HH2 TRP 21 2HH TRP 21 -1.148 1.437 -5.943 153 HN1 NH2 22 2HN NH2 22 0.802 -8.445 -3.383 154 HN2 NH2 22 H NH2 22 1.426 -7.366 -4.629 155 H1 ACE 23 3HH3 ACE 23 8.340 0.463 2.474 156 H2 ACE 23 1HH3 ACE 23 8.202 -1.224 1.737 157 H3 ACE 23 2HH3 ACE 23 8.908 0.190 0.846 158 H ALA 24 H ALA 24 7.066 2.156 1.345 159 HA ALA 24 HA ALA 24 4.392 0.997 0.707 160 HB1 ALA 24 1HB ALA 24 4.602 1.199 3.030 161 HB2 ALA 24 2HB ALA 24 5.399 2.820 2.884 162 HB3 ALA 24 3HB ALA 24 3.689 2.582 2.519 163 H LYS 25 H LYS 25 6.409 2.818 -0.771 164 HA LYS 25 HA LYS 25 5.578 5.359 -1.324 165 HB2 LYS 25 2HB LYS 25 7.533 4.221 -2.258 166 HB3 LYS 25 3HB LYS 25 6.403 3.301 -3.284 167 HG2 LYS 25 2HG LYS 25 5.646 5.529 -4.289 168 HG3 LYS 25 3HG LYS 25 7.008 6.272 -3.388 169 HD2 LYS 25 2HD LYS 25 8.102 5.891 -5.304 170 HD3 LYS 25 3HD LYS 25 8.500 4.391 -4.497 171 HE2 LYS 25 2HE LYS 25 6.789 3.154 -5.637 172 HE3 LYS 25 3HE LYS 25 6.215 4.631 -6.437 173 HZ1 LYS 25 3HZ LYS 25 8.912 3.566 -6.837 174 HZ2 LYS 25 1HZ LYS 25 7.663 3.375 -7.849 175 HZ3 LYS 25 2HZ LYS 25 8.228 4.831 -7.639 176 H ALA 26 H ALA 26 4.326 2.443 -2.853 177 HA ALA 26 HA ALA 26 2.531 3.931 -4.682 178 HB1 ALA 26 1HB ALA 26 2.791 0.943 -4.211 179 HB2 ALA 26 2HB ALA 26 1.908 1.725 -5.594 180 HB3 ALA 26 3HB ALA 26 3.606 1.782 -5.391 181 H ALA 27 H ALA 27 2.504 2.040 -1.706 182 HA ALA 27 HA ALA 27 -0.224 1.639 -1.426 183 HB1 ALA 27 1HB ALA 27 0.279 1.175 0.912 184 HB2 ALA 27 2HB ALA 27 1.490 0.427 -0.205 185 HB3 ALA 27 3HB ALA 27 1.922 1.854 0.757 186 H ALA 28 H ALA 28 1.675 4.122 0.478 187 HA ALA 28 HA ALA 28 -0.733 5.578 1.134 188 HB1 ALA 28 1HB ALA 28 0.600 6.795 2.544 189 HB2 ALA 28 2HB ALA 28 1.699 5.461 2.345 190 HB3 ALA 28 3HB ALA 28 1.935 6.867 1.299 191 H ALA 29 H ALA 29 0.310 5.336 -1.736 192 HA ALA 29 HA ALA 29 -1.108 7.779 -2.282 193 HB1 ALA 29 1HB ALA 29 0.608 7.859 -3.899 194 HB2 ALA 29 2HB ALA 29 0.308 6.123 -4.287 195 HB3 ALA 29 3HB ALA 29 -0.848 7.461 -4.747 196 H ALA 30 H ALA 30 -1.349 4.388 -3.337 197 HA ALA 30 HA ALA 30 -4.050 4.698 -4.309 198 HB1 ALA 30 1HB ALA 30 -2.340 2.990 -5.080 199 HB2 ALA 30 2HB ALA 30 -2.765 2.107 -3.579 200 HB3 ALA 30 3HB ALA 30 -3.986 2.309 -4.808 201 H ILE 31 H ILE 31 -2.847 3.520 -1.245 202 HA ILE 31 HA ILE 31 -5.472 3.041 -0.188 203 HB ILE 31 HB ILE 31 -2.635 2.777 0.995 204 HG12 ILE 31 2HG1 ILE 31 -3.627 0.464 1.453 205 HG13 ILE 31 3HG1 ILE 31 -5.057 0.895 0.477 206 HG21 ILE 31 1HG2 ILE 31 -3.993 3.554 2.751 207 HG22 ILE 31 2HG2 ILE 31 -5.370 2.383 2.444 208 HG23 ILE 31 3HG2 ILE 31 -3.836 1.822 3.010 209 HD11 ILE 31 3HD1 ILE 31 -4.195 0.971 -1.418 210 HD12 ILE 31 1HD1 ILE 31 -2.608 1.405 -0.987 211 HD13 ILE 31 2HD1 ILE 31 -3.070 -0.308 -0.733 212 H LYS 32 H LYS 32 -3.185 5.776 0.029 213 HA LYS 32 HA LYS 32 -4.387 6.962 2.301 214 HB2 LYS 32 2HB LYS 32 -2.014 7.480 1.501 215 HB3 LYS 32 3HB LYS 32 -2.772 8.240 0.084 216 HG2 LYS 32 2HG LYS 32 -3.974 9.833 1.467 217 HG3 LYS 32 3HG LYS 32 -3.481 9.000 2.924 218 HD2 LYS 32 2HD LYS 32 -1.444 10.181 0.991 219 HD3 LYS 32 3HD LYS 32 -2.246 11.199 2.196 220 HE2 LYS 32 2HE LYS 32 -0.831 8.767 3.226 221 HE3 LYS 32 3HE LYS 32 0.045 10.214 2.593 222 HZ1 LYS 32 3HZ LYS 32 -1.688 11.441 4.192 223 HZ2 LYS 32 1HZ LYS 32 -1.515 9.951 4.941 224 HZ3 LYS 32 2HZ LYS 32 -0.307 10.906 4.750 225 H ALA 33 H ALA 33 -4.895 6.947 -1.217 226 HA ALA 33 HA ALA 33 -6.647 8.953 -1.564 227 HB1 ALA 33 1HB ALA 33 -7.081 7.802 -3.721 228 HB2 ALA 33 2HB ALA 33 -5.462 7.955 -3.245 229 HB3 ALA 33 3HB ALA 33 -6.292 6.384 -3.040 230 H ILE 34 H ILE 34 -7.632 5.608 -1.895 231 HA ILE 34 HA ILE 34 -10.187 5.935 -1.323 232 HB ILE 34 HB ILE 34 -10.125 3.369 -0.390 233 HG12 ILE 34 2HG1 ILE 34 -7.513 3.255 -1.713 234 HG13 ILE 34 3HG1 ILE 34 -7.503 3.472 0.008 235 HG21 ILE 34 1HG2 ILE 34 -10.870 4.325 -2.564 236 HG22 ILE 34 2HG2 ILE 34 -9.410 3.566 -3.223 237 HG23 ILE 34 3HG2 ILE 34 -10.690 2.654 -2.405 238 HD11 ILE 34 3HD1 ILE 34 -7.409 1.066 -0.650 239 HD12 ILE 34 1HD1 ILE 34 -8.608 1.504 0.499 240 HD13 ILE 34 2HD1 ILE 34 -9.052 1.292 -1.274 241 H ALA 35 H ALA 35 -7.938 5.237 1.345 242 HA ALA 35 HA ALA 35 -9.636 4.665 3.320 243 HB1 ALA 35 1HB ALA 35 -7.326 4.514 3.511 244 HB2 ALA 35 2HB ALA 35 -7.056 6.238 3.560 245 HB3 ALA 35 3HB ALA 35 -7.939 5.266 4.916 246 H ALA 36 H ALA 36 -9.303 7.749 1.825 247 HA ALA 36 HA ALA 36 -10.702 9.299 3.966 248 HB1 ALA 36 1HB ALA 36 -8.976 10.395 2.338 249 HB2 ALA 36 2HB ALA 36 -10.011 9.912 1.040 250 HB3 ALA 36 3HB ALA 36 -10.556 11.162 2.185 251 H ILE 37 H ILE 37 -11.433 7.610 0.910 252 HA ILE 37 HA ILE 37 -14.160 8.659 0.831 253 HB ILE 37 HB ILE 37 -12.629 6.515 -0.628 254 HG12 ILE 37 2HG1 ILE 37 -13.846 8.742 -2.219 255 HG13 ILE 37 3HG1 ILE 37 -12.624 9.298 -1.009 256 HG21 ILE 37 1HG2 ILE 37 -14.188 6.030 -2.109 257 HG22 ILE 37 2HG2 ILE 37 -15.081 5.812 -0.673 258 HG23 ILE 37 3HG2 ILE 37 -15.342 7.328 -1.560 259 HD11 ILE 37 3HD1 ILE 37 -12.059 7.125 -2.891 260 HD12 ILE 37 1HD1 ILE 37 -11.399 8.860 -2.926 261 HD13 ILE 37 2HD1 ILE 37 -10.959 7.895 -1.626 262 H ILE 38 H ILE 38 -12.584 5.832 2.015 263 HA ILE 38 HA ILE 38 -14.828 4.427 2.690 264 HB ILE 38 HB ILE 38 -12.006 4.318 3.594 265 HG12 ILE 38 2HG1 ILE 38 -13.811 2.994 1.543 266 HG13 ILE 38 3HG1 ILE 38 -12.189 3.671 1.293 267 HG21 ILE 38 1HG2 ILE 38 -13.639 3.185 5.203 268 HG22 ILE 38 2HG2 ILE 38 -13.854 1.923 3.942 269 HG23 ILE 38 3HG2 ILE 38 -12.269 2.213 4.504 270 HD11 ILE 38 3HD1 ILE 38 -11.086 1.812 1.830 271 HD12 ILE 38 1HD1 ILE 38 -12.581 0.876 2.373 272 HD13 ILE 38 2HD1 ILE 38 -12.344 1.405 0.723 273 H LYS 39 H LYS 39 -12.824 6.409 4.621 274 HA LYS 39 HA LYS 39 -14.017 6.286 7.161 275 HB2 LYS 39 2HB LYS 39 -11.729 7.358 6.483 276 HB3 LYS 39 3HB LYS 39 -12.531 8.866 6.144 277 HG2 LYS 39 2HG LYS 39 -13.470 9.003 8.339 278 HG3 LYS 39 3HG LYS 39 -12.561 7.618 8.891 279 HD2 LYS 39 2HD LYS 39 -10.454 8.674 8.437 280 HD3 LYS 39 3HD LYS 39 -11.295 10.126 7.894 281 HE2 LYS 39 2HE LYS 39 -11.316 8.972 10.682 282 HE3 LYS 39 3HE LYS 39 -10.572 10.470 10.166 283 HZ1 LYS 39 3HZ LYS 39 -13.498 10.088 9.998 284 HZ2 LYS 39 1HZ LYS 39 -12.781 10.548 11.306 285 HZ3 LYS 39 2HZ LYS 39 -12.591 11.528 10.092 286 H ALA 40 H ALA 40 -14.420 8.641 4.625 287 HA ALA 40 HA ALA 40 -16.696 9.957 5.705 288 HB1 ALA 40 1HB ALA 40 -14.805 10.888 4.246 289 HB2 ALA 40 2HB ALA 40 -15.503 10.021 2.944 290 HB3 ALA 40 3HB ALA 40 -16.440 11.306 3.510 291 H GLY 41 H GLY 41 -16.568 6.994 4.676 292 HA2 GLY 41 2HA GLY 41 -19.176 6.840 3.268 293 HA3 GLY 41 3HA GLY 41 -17.798 5.921 2.819 294 H GLY 42 H GLY 42 -19.297 3.979 3.160 295 HA2 GLY 42 2HA GLY 42 -20.089 3.329 5.926 296 HA3 GLY 42 3HA GLY 42 -21.195 3.202 4.570 297 H TRP 43 H TRP 43 -17.757 2.002 4.714 298 HA TRP 43 HA TRP 43 -18.750 -0.459 3.600 299 HB2 TRP 43 2HB TRP 43 -15.929 0.561 3.820 300 HB3 TRP 43 3HB TRP 43 -16.328 -1.137 3.517 301 HD1 TRP 43 1HD TRP 43 -17.126 -1.894 1.300 302 HE1 TRP 43 1HE TRP 43 -16.934 -0.758 -1.108 303 HE3 TRP 43 3HE TRP 43 -16.392 3.128 2.587 304 HZ2 TRP 43 2HZ TRP 43 -17.082 1.751 -2.139 305 HZ3 TRP 43 3HZ TRP 43 -16.382 4.784 0.863 306 HH2 TRP 43 2HH TRP 43 -16.684 4.074 -1.596 307 HN1 NH2 44 2HN NH2 44 -17.058 -0.754 7.233 308 HN2 NH2 44 H NH2 44 -16.382 0.412 6.124 309 H1 ACE 45 3HH3 ACE 45 -24.943 -7.963 -3.873 310 H2 ACE 45 1HH3 ACE 45 -25.166 -6.197 -3.915 311 H3 ACE 45 2HH3 ACE 45 -25.073 -7.207 -5.459 312 H ALA 46 H ALA 46 -23.265 -5.329 -3.039 313 HA ALA 46 HA ALA 46 -20.877 -5.968 -4.264 314 HB1 ALA 46 1HB ALA 46 -21.516 -4.506 -1.713 315 HB2 ALA 46 2HB ALA 46 -19.936 -4.377 -2.443 316 HB3 ALA 46 3HB ALA 46 -21.314 -3.754 -3.329 317 H LYS 47 H LYS 47 -21.893 -8.493 -3.352 318 HA LYS 47 HA LYS 47 -21.553 -9.026 -0.615 319 HB2 LYS 47 2HB LYS 47 -22.884 -10.161 -2.437 320 HB3 LYS 47 3HB LYS 47 -21.525 -11.177 -2.844 321 HG2 LYS 47 2HG LYS 47 -21.206 -12.037 -0.734 322 HG3 LYS 47 3HG LYS 47 -22.567 -11.290 -0.013 323 HD2 LYS 47 2HD LYS 47 -24.151 -12.335 -1.516 324 HD3 LYS 47 3HD LYS 47 -22.797 -12.949 -2.525 325 HE2 LYS 47 2HE LYS 47 -21.855 -14.273 -0.796 326 HE3 LYS 47 3HE LYS 47 -23.071 -13.662 0.379 327 HZ1 LYS 47 3HZ LYS 47 -23.503 -15.495 -1.710 328 HZ2 LYS 47 1HZ LYS 47 -24.000 -15.603 -0.226 329 HZ3 LYS 47 2HZ LYS 47 -24.796 -14.522 -1.097 330 H ALA 48 H ALA 48 -19.088 -9.621 -3.296 331 HA ALA 48 HA ALA 48 -17.452 -11.174 -1.696 332 HB1 ALA 48 1HB ALA 48 -17.562 -11.006 -4.460 333 HB2 ALA 48 2HB ALA 48 -16.559 -9.608 -4.127 334 HB3 ALA 48 3HB ALA 48 -16.025 -11.205 -3.600 335 H ALA 49 H ALA 49 -17.537 -7.813 -3.022 336 HA ALA 49 HA ALA 49 -15.285 -6.801 -1.766 337 HB1 ALA 49 1HB ALA 49 -16.414 -4.747 -2.318 338 HB2 ALA 49 2HB ALA 49 -16.804 -5.860 -3.582 339 HB3 ALA 49 3HB ALA 49 -18.013 -5.560 -2.486 340 H ALA 50 H ALA 50 -18.656 -6.723 -0.303 341 HA ALA 50 HA ALA 50 -17.659 -5.764 2.124 342 HB1 ALA 50 1HB ALA 50 -19.950 -5.119 1.237 343 HB2 ALA 50 2HB ALA 50 -20.370 -6.795 1.166 344 HB3 ALA 50 3HB ALA 50 -20.088 -6.018 2.745 345 H ALA 51 H ALA 51 -17.237 -8.786 1.030 346 HA ALA 51 HA ALA 51 -16.821 -9.627 3.859 347 HB1 ALA 51 1HB ALA 51 -16.027 -11.035 1.335 348 HB2 ALA 51 2HB ALA 51 -15.770 -11.721 2.880 349 HB3 ALA 51 3HB ALA 51 -17.474 -11.521 2.236 350 H ALA 52 H ALA 52 -14.835 -9.571 1.164 351 HA ALA 52 HA ALA 52 -12.360 -9.450 2.268 352 HB1 ALA 52 1HB ALA 52 -12.601 -9.757 0.023 353 HB2 ALA 52 2HB ALA 52 -13.342 -8.152 -0.385 354 HB3 ALA 52 3HB ALA 52 -11.709 -8.258 0.250 355 H ILE 53 H ILE 53 -14.080 -6.605 1.416 356 HA ILE 53 HA ILE 53 -12.361 -4.641 2.670 357 HB ILE 53 HB ILE 53 -14.926 -4.582 1.092 358 HG12 ILE 53 2HG1 ILE 53 -13.661 -3.259 -0.388 359 HG13 ILE 53 3HG1 ILE 53 -12.304 -3.458 0.719 360 HG21 ILE 53 1HG2 ILE 53 -13.378 -2.278 2.393 361 HG22 ILE 53 2HG2 ILE 53 -14.846 -2.251 1.228 362 HG23 ILE 53 3HG2 ILE 53 -15.123 -2.818 2.759 363 HD11 ILE 53 3HD1 ILE 53 -12.345 -4.778 -1.549 364 HD12 ILE 53 1HD1 ILE 53 -12.065 -5.702 0.044 365 HD13 ILE 53 2HD1 ILE 53 -13.586 -5.800 -0.825 366 H LYS 54 H LYS 54 -15.567 -5.918 3.411 367 HA LYS 54 HA LYS 54 -15.798 -4.483 5.878 368 HB2 LYS 54 2HB LYS 54 -17.641 -5.620 4.686 369 HB3 LYS 54 3HB LYS 54 -17.040 -7.149 5.273 370 HG2 LYS 54 2HG LYS 54 -17.244 -6.282 7.639 371 HG3 LYS 54 3HG LYS 54 -17.790 -4.737 6.951 372 HD2 LYS 54 2HD LYS 54 -19.786 -5.921 7.734 373 HD3 LYS 54 3HD LYS 54 -19.780 -5.883 6.000 374 HE2 LYS 54 2HE LYS 54 -18.449 -8.105 6.069 375 HE3 LYS 54 3HE LYS 54 -18.426 -8.018 7.813 376 HZ1 LYS 54 3HZ LYS 54 -19.992 -9.595 6.923 377 HZ2 LYS 54 1HZ LYS 54 -20.812 -8.297 7.750 378 HZ3 LYS 54 2HZ LYS 54 -20.938 -8.385 6.270 379 H ALA 55 H ALA 55 -13.649 -6.910 5.039 380 HA ALA 55 HA ALA 55 -12.893 -7.291 7.850 381 HB1 ALA 55 1HB ALA 55 -11.637 -9.281 7.313 382 HB2 ALA 55 2HB ALA 55 -13.182 -9.362 6.473 383 HB3 ALA 55 3HB ALA 55 -11.860 -8.891 5.541 384 H ILE 56 H ILE 56 -12.093 -5.080 5.631 385 HA ILE 56 HA ILE 56 -9.549 -4.626 7.178 386 HB ILE 56 HB ILE 56 -8.993 -3.147 5.233 387 HG12 ILE 56 2HG1 ILE 56 -10.487 -5.243 3.574 388 HG13 ILE 56 3HG1 ILE 56 -11.163 -3.637 4.050 389 HG21 ILE 56 1HG2 ILE 56 -7.564 -4.968 5.821 390 HG22 ILE 56 2HG2 ILE 56 -8.718 -6.148 5.045 391 HG23 ILE 56 3HG2 ILE 56 -7.738 -4.954 4.102 392 HD11 ILE 56 3HD1 ILE 56 -10.398 -3.450 1.973 393 HD12 ILE 56 1HD1 ILE 56 -9.382 -2.421 2.926 394 HD13 ILE 56 2HD1 ILE 56 -8.688 -3.972 2.333 395 H ALA 57 H ALA 57 -12.529 -3.170 5.938 396 HA ALA 57 HA ALA 57 -11.729 -0.529 5.995 397 HB1 ALA 57 1HB ALA 57 -14.135 -0.033 5.957 398 HB2 ALA 57 2HB ALA 57 -13.591 -1.290 4.754 399 HB3 ALA 57 3HB ALA 57 -14.357 -1.835 6.154 400 H ALA 58 H ALA 58 -13.907 -1.907 8.658 401 HA ALA 58 HA ALA 58 -13.633 -0.047 10.421 402 HB1 ALA 58 1HB ALA 58 -13.384 -3.033 11.019 403 HB2 ALA 58 2HB ALA 58 -13.996 -1.672 12.079 404 HB3 ALA 58 3HB ALA 58 -14.800 -2.230 10.613 405 H ILE 59 H ILE 59 -10.951 -2.274 9.787 406 HA ILE 59 HA ILE 59 -9.297 -1.705 12.169 407 HB ILE 59 HB ILE 59 -8.803 -3.284 9.864 408 HG12 ILE 59 2HG1 ILE 59 -8.871 -5.039 11.915 409 HG13 ILE 59 3HG1 ILE 59 -10.107 -3.943 12.406 410 HG21 ILE 59 1HG2 ILE 59 -6.853 -4.270 11.243 411 HG22 ILE 59 2HG2 ILE 59 -6.663 -2.535 10.940 412 HG23 ILE 59 3HG2 ILE 59 -7.268 -3.025 12.480 413 HD11 ILE 59 3HD1 ILE 59 -11.138 -5.653 11.131 414 HD12 ILE 59 1HD1 ILE 59 -11.199 -4.324 10.058 415 HD13 ILE 59 2HD1 ILE 59 -9.867 -5.452 9.778 416 H ILE 60 H ILE 60 -9.621 -0.845 8.750 417 HA ILE 60 HA ILE 60 -7.270 0.812 8.789 418 HB ILE 60 HB ILE 60 -9.420 -0.081 6.857 419 HG12 ILE 60 2HG1 ILE 60 -6.502 0.341 6.408 420 HG13 ILE 60 3HG1 ILE 60 -7.125 -1.078 7.177 421 HG21 ILE 60 1HG2 ILE 60 -8.916 1.559 5.098 422 HG22 ILE 60 2HG2 ILE 60 -9.610 2.282 6.522 423 HG23 ILE 60 3HG2 ILE 60 -7.939 2.508 6.226 424 HD11 ILE 60 3HD1 ILE 60 -6.890 -1.748 4.885 425 HD12 ILE 60 1HD1 ILE 60 -8.609 -1.191 4.995 426 HD13 ILE 60 2HD1 ILE 60 -7.313 -0.066 4.409 427 H LYS 61 H LYS 61 -10.622 1.465 9.565 428 HA LYS 61 HA LYS 61 -10.303 4.333 9.831 429 HB2 LYS 61 2HB LYS 61 -12.514 3.024 9.966 430 HB3 LYS 61 3HB LYS 61 -12.118 2.585 11.571 431 HG2 LYS 61 2HG LYS 61 -12.145 4.934 12.294 432 HG3 LYS 61 3HG LYS 61 -12.005 5.513 10.622 433 HD2 LYS 61 2HD LYS 61 -14.131 4.052 10.191 434 HD3 LYS 61 3HD LYS 61 -14.342 4.275 11.946 435 HE2 LYS 61 2HE LYS 61 -14.278 6.797 11.478 436 HE3 LYS 61 3HE LYS 61 -14.480 6.285 9.803 437 HZ1 LYS 61 3HZ LYS 61 -16.278 5.233 11.953 438 HZ2 LYS 61 1HZ LYS 61 -16.639 6.660 11.274 439 HZ3 LYS 61 2HZ LYS 61 -16.659 5.467 10.369 440 H ALA 62 H ALA 62 -9.961 1.729 12.183 441 HA ALA 62 HA ALA 62 -8.889 3.384 14.267 442 HB1 ALA 62 1HB ALA 62 -10.086 1.461 14.841 443 HB2 ALA 62 2HB ALA 62 -9.046 0.353 13.965 444 HB3 ALA 62 3HB ALA 62 -8.385 1.186 15.355 445 H GLY 63 H GLY 63 -7.384 2.114 11.501 446 HA2 GLY 63 2HA GLY 63 -4.732 2.515 12.739 447 HA3 GLY 63 3HA GLY 63 -5.057 1.714 11.193 448 H GLY 64 H GLY 64 -6.569 4.571 11.072 449 HA2 GLY 64 2HA GLY 64 -6.201 6.718 10.122 450 HA3 GLY 64 3HA GLY 64 -4.581 6.498 10.843 451 H TRP 65 H TRP 65 -5.541 4.273 8.281 452 HA TRP 65 HA TRP 65 -3.312 5.076 6.622 453 HB2 TRP 65 2HB TRP 65 -5.705 3.370 6.314 454 HB3 TRP 65 3HB TRP 65 -4.850 3.812 4.887 455 HD1 TRP 65 1HD TRP 65 -2.413 2.796 4.545 456 HE1 TRP 65 1HE TRP 65 -1.305 0.635 5.503 457 HE3 TRP 65 3HE TRP 65 -5.729 1.708 8.311 458 HZ2 TRP 65 2HZ TRP 65 -1.843 -1.244 7.414 459 HZ3 TRP 65 3HZ TRP 65 -5.453 -0.335 9.572 460 HH2 TRP 65 2HH TRP 65 -3.502 -1.867 9.297 461 HN1 NH2 66 2HN NH2 66 -6.571 7.444 5.718 462 HN2 NH2 66 H NH2 66 -6.709 6.076 6.731 463 H1 ACE 67 3HH3 ACE 67 7.229 3.498 5.376 464 H2 ACE 67 1HH3 ACE 67 7.470 2.836 6.920 465 H3 ACE 67 2HH3 ACE 67 8.285 2.018 5.463 466 H ALA 68 H ALA 68 7.091 -0.038 6.278 467 HA ALA 68 HA ALA 68 4.302 0.098 5.281 468 HB1 ALA 68 1HB ALA 68 5.972 -0.605 3.695 469 HB2 ALA 68 2HB ALA 68 6.489 -1.894 4.918 470 HB3 ALA 68 3HB ALA 68 4.956 -1.923 4.069 471 H LYS 69 H LYS 69 5.569 -0.662 8.239 472 HA LYS 69 HA LYS 69 5.079 -3.090 8.928 473 HB2 LYS 69 2HB LYS 69 6.285 -2.029 10.386 474 HB3 LYS 69 3HB LYS 69 5.360 -0.536 10.391 475 HG2 LYS 69 2HG LYS 69 3.597 -1.540 11.737 476 HG3 LYS 69 3HG LYS 69 4.587 -2.996 11.896 477 HD2 LYS 69 2HD LYS 69 6.336 -1.850 13.087 478 HD3 LYS 69 3HD LYS 69 5.669 -0.296 12.641 479 HE2 LYS 69 2HE LYS 69 3.611 -0.764 13.979 480 HE3 LYS 69 3HE LYS 69 3.996 -2.483 13.873 481 HZ1 LYS 69 3HZ LYS 69 5.516 -0.475 15.593 482 HZ2 LYS 69 1HZ LYS 69 4.458 -1.702 16.070 483 HZ3 LYS 69 2HZ LYS 69 5.896 -1.951 15.439 484 H ALA 70 H ALA 70 2.621 -0.599 8.998 485 HA ALA 70 HA ALA 70 0.480 -2.606 9.590 486 HB1 ALA 70 1HB ALA 70 0.697 -0.135 10.453 487 HB2 ALA 70 2HB ALA 70 0.385 0.445 8.866 488 HB3 ALA 70 3HB ALA 70 -0.825 -0.617 9.721 489 H ALA 71 H ALA 71 1.739 -0.878 6.629 490 HA ALA 71 HA ALA 71 -0.685 -1.387 5.197 491 HB1 ALA 71 1HB ALA 71 2.246 -0.728 4.416 492 HB2 ALA 71 2HB ALA 71 0.803 -0.397 3.371 493 HB3 ALA 71 3HB ALA 71 1.102 0.360 5.019 494 H ALA 72 H ALA 72 2.484 -2.855 5.127 495 HA ALA 72 HA ALA 72 1.355 -4.932 3.361 496 HB1 ALA 72 1HB ALA 72 3.647 -5.801 3.436 497 HB2 ALA 72 2HB ALA 72 3.634 -4.022 2.902 498 HB3 ALA 72 3HB ALA 72 4.120 -4.390 4.549 499 H ALA 73 H ALA 73 0.712 -4.577 6.349 500 HA ALA 73 HA ALA 73 0.621 -7.542 6.725 501 HB1 ALA 73 1HB ALA 73 0.258 -7.073 9.107 502 HB2 ALA 73 2HB ALA 73 1.691 -6.205 8.656 503 HB3 ALA 73 3HB ALA 73 0.123 -5.403 8.802 504 H ALA 74 H ALA 74 -1.387 -4.738 7.000 505 HA ALA 74 HA ALA 74 -3.855 -6.268 6.743 506 HB1 ALA 74 1HB ALA 74 -5.019 -4.194 6.621 507 HB2 ALA 74 2HB ALA 74 -3.673 -3.932 7.737 508 HB3 ALA 74 3HB ALA 74 -3.708 -3.208 6.109 509 H ILE 75 H ILE 75 -2.292 -4.085 4.312 510 HA ILE 75 HA ILE 75 -3.956 -5.199 2.216 511 HB ILE 75 HB ILE 75 -1.580 -3.333 2.260 512 HG12 ILE 75 2HG1 ILE 75 -3.209 -1.855 1.037 513 HG13 ILE 75 3HG1 ILE 75 -4.470 -2.975 1.290 514 HG21 ILE 75 1HG2 ILE 75 -2.817 -4.284 -0.362 515 HG22 ILE 75 2HG2 ILE 75 -1.644 -2.980 -0.064 516 HG23 ILE 75 3HG2 ILE 75 -1.183 -4.608 0.335 517 HD11 ILE 75 3HD1 ILE 75 -2.747 -1.715 3.467 518 HD12 ILE 75 1HD1 ILE 75 -4.410 -1.111 3.066 519 HD13 ILE 75 2HD1 ILE 75 -4.285 -2.664 3.733 520 H LYS 76 H LYS 76 -0.726 -5.917 3.384 521 HA LYS 76 HA LYS 76 -0.140 -7.723 1.242 522 HB2 LYS 76 2HB LYS 76 1.565 -7.270 3.065 523 HB3 LYS 76 3HB LYS 76 0.594 -8.249 4.178 524 HG2 LYS 76 2HG LYS 76 0.928 -10.265 2.995 525 HG3 LYS 76 3HG LYS 76 1.596 -9.314 1.621 526 HD2 LYS 76 2HD LYS 76 2.939 -9.096 4.244 527 HD3 LYS 76 3HD LYS 76 3.276 -10.554 3.379 528 HE2 LYS 76 2HE LYS 76 4.430 -9.425 1.614 529 HE3 LYS 76 3HE LYS 76 3.728 -7.858 2.212 530 HZ1 LYS 76 3HZ LYS 76 5.877 -8.033 3.190 531 HZ2 LYS 76 1HZ LYS 76 4.736 -8.282 4.362 532 HZ3 LYS 76 2HZ LYS 76 5.596 -9.476 3.783 533 H ALA 77 H ALA 77 -2.229 -8.275 4.031 534 HA ALA 77 HA ALA 77 -2.799 -11.076 3.343 535 HB1 ALA 77 1HB ALA 77 -3.288 -10.424 5.513 536 HB2 ALA 77 2HB ALA 77 -4.386 -9.137 5.003 537 HB3 ALA 77 3HB ALA 77 -4.723 -10.874 4.666 538 H ILE 78 H ILE 78 -4.869 -8.355 2.780 539 HA ILE 78 HA ILE 78 -6.656 -9.797 1.137 540 HB ILE 78 HB ILE 78 -7.402 -7.511 0.275 541 HG12 ILE 78 2HG1 ILE 78 -5.787 -6.261 2.471 542 HG13 ILE 78 3HG1 ILE 78 -5.083 -6.307 0.875 543 HG21 ILE 78 1HG2 ILE 78 -7.527 -7.967 3.235 544 HG22 ILE 78 2HG2 ILE 78 -8.664 -7.008 2.294 545 HG23 ILE 78 3HG2 ILE 78 -8.518 -8.690 1.966 546 HD11 ILE 78 3HD1 ILE 78 -6.448 -4.353 1.647 547 HD12 ILE 78 1HD1 ILE 78 -6.401 -4.850 -0.010 548 HD13 ILE 78 2HD1 ILE 78 -7.896 -5.220 0.862 549 H ALA 79 H ALA 79 -3.751 -7.945 0.007 550 HA ALA 79 HA ALA 79 -4.529 -7.450 -2.571 551 HB1 ALA 79 1HB ALA 79 -2.547 -6.361 -1.761 552 HB2 ALA 79 2HB ALA 79 -1.946 -7.972 -1.213 553 HB3 ALA 79 3HB ALA 79 -2.035 -7.689 -2.945 554 H ALA 80 H ALA 80 -2.734 -10.449 -1.421 555 HA ALA 80 HA ALA 80 -2.666 -11.936 -3.576 556 HB1 ALA 80 1HB ALA 80 -3.512 -12.836 -0.790 557 HB2 ALA 80 2HB ALA 80 -2.598 -13.707 -2.089 558 HB3 ALA 80 3HB ALA 80 -1.781 -12.401 -1.246 559 H ILE 81 H ILE 81 -5.495 -12.395 -1.395 560 HA ILE 81 HA ILE 81 -7.138 -13.618 -3.209 561 HB ILE 81 HB ILE 81 -7.708 -11.598 -1.071 562 HG12 ILE 81 2HG1 ILE 81 -8.582 -13.569 0.233 563 HG13 ILE 81 3HG1 ILE 81 -7.892 -14.735 -0.776 564 HG21 ILE 81 1HG2 ILE 81 -9.608 -11.481 -2.218 565 HG22 ILE 81 2HG2 ILE 81 -9.572 -13.108 -2.799 566 HG23 ILE 81 3HG2 ILE 81 -10.156 -12.759 -1.137 567 HD11 ILE 81 3HD1 ILE 81 -5.724 -14.081 -0.395 568 HD12 ILE 81 1HD1 ILE 81 -6.176 -12.647 0.650 569 HD13 ILE 81 2HD1 ILE 81 -6.645 -14.243 1.162 570 H ILE 82 H ILE 82 -7.040 -10.112 -2.737 571 HA ILE 82 HA ILE 82 -9.073 -9.562 -4.563 572 HB ILE 82 HB ILE 82 -6.877 -8.003 -3.397 573 HG12 ILE 82 2HG1 ILE 82 -9.912 -8.155 -3.213 574 HG13 ILE 82 3HG1 ILE 82 -8.833 -8.746 -1.999 575 HG21 ILE 82 1HG2 ILE 82 -7.714 -5.941 -4.319 576 HG22 ILE 82 2HG2 ILE 82 -7.186 -7.016 -5.593 577 HG23 ILE 82 3HG2 ILE 82 -8.960 -6.822 -5.266 578 HD11 ILE 82 3HD1 ILE 82 -8.017 -6.323 -1.728 579 HD12 ILE 82 1HD1 ILE 82 -9.421 -5.803 -2.638 580 HD13 ILE 82 2HD1 ILE 82 -9.674 -6.734 -1.162 581 H LYS 83 H LYS 83 -5.660 -9.380 -5.430 582 HA LYS 83 HA LYS 83 -5.773 -8.868 -8.099 583 HB2 LYS 83 2HB LYS 83 -4.107 -10.612 -6.369 584 HB3 LYS 83 3HB LYS 83 -3.799 -10.762 -8.024 585 HG2 LYS 83 2HG LYS 83 -3.146 -8.337 -8.111 586 HG3 LYS 83 3HG LYS 83 -3.916 -8.084 -6.528 587 HD2 LYS 83 2HD LYS 83 -1.643 -8.249 -5.972 588 HD3 LYS 83 3HD LYS 83 -2.213 -9.840 -5.580 589 HE2 LYS 83 2HE LYS 83 -1.279 -10.831 -7.488 590 HE3 LYS 83 3HE LYS 83 -1.159 -9.354 -8.389 591 HZ1 LYS 83 3HZ LYS 83 0.867 -10.278 -7.380 592 HZ2 LYS 83 1HZ LYS 83 0.666 -8.672 -7.099 593 HZ3 LYS 83 2HZ LYS 83 0.476 -9.715 -5.902 594 H ALA 84 H ALA 84 -6.174 -12.259 -6.676 595 HA ALA 84 HA ALA 84 -6.528 -13.469 -9.292 596 HB1 ALA 84 1HB ALA 84 -5.250 -14.632 -7.684 597 HB2 ALA 84 2HB ALA 84 -6.566 -14.441 -6.418 598 HB3 ALA 84 3HB ALA 84 -6.626 -15.496 -7.845 599 H GLY 85 H GLY 85 -8.527 -12.363 -6.720 600 HA2 GLY 85 2HA GLY 85 -11.079 -13.487 -7.451 601 HA3 GLY 85 3HA GLY 85 -10.766 -12.148 -6.384 602 H GLY 86 H GLY 86 -12.543 -11.253 -7.555 603 HA2 GLY 86 2HA GLY 86 -12.274 -10.516 -10.446 604 HA3 GLY 86 3HA GLY 86 -13.798 -10.709 -9.471 605 H TRP 87 H TRP 87 -11.719 -8.557 -7.748 606 HA TRP 87 HA TRP 87 -13.690 -6.622 -7.856 607 HB2 TRP 87 2HB TRP 87 -10.849 -6.785 -6.861 608 HB3 TRP 87 3HB TRP 87 -11.637 -5.262 -6.689 609 HD1 TRP 87 1HD TRP 87 -14.171 -5.281 -5.452 610 HE1 TRP 87 1HE TRP 87 -14.962 -6.671 -3.462 611 HE3 TRP 87 3HE TRP 87 -10.692 -9.073 -5.639 612 HZ2 TRP 87 2HZ TRP 87 -14.125 -9.145 -2.117 613 HZ3 TRP 87 3HZ TRP 87 -10.846 -10.900 -3.965 614 HH2 TRP 87 2HH TRP 87 -12.734 -11.073 -2.389 615 HN1 NH2 88 2HN NH2 88 -12.058 -5.336 -11.102 616 HN2 NH2 88 H NH2 88 -11.891 -7.051 -10.693 Start of MODEL 4 1 H1 ACE 1 3HH3 ACE 1 -24.467 -5.654 -2.627 2 H2 ACE 1 1HH3 ACE 1 -25.033 -4.565 -1.416 3 H3 ACE 1 2HH3 ACE 1 -25.213 -4.093 -3.000 4 H ALA 2 H ALA 2 -23.118 -3.736 -4.273 5 HA ALA 2 HA ALA 2 -21.054 -2.281 -2.771 6 HB1 ALA 2 1HB ALA 2 -20.605 -4.741 -2.896 7 HB2 ALA 2 2HB ALA 2 -20.662 -4.624 -4.686 8 HB3 ALA 2 3HB ALA 2 -19.365 -3.788 -3.828 9 H LYS 3 H LYS 3 -22.920 -1.023 -4.194 10 HA LYS 3 HA LYS 3 -21.903 -0.239 -6.746 11 HB2 LYS 3 2HB LYS 3 -24.291 0.245 -5.656 12 HB3 LYS 3 3HB LYS 3 -23.614 1.613 -4.881 13 HG2 LYS 3 2HG LYS 3 -22.712 2.336 -7.228 14 HG3 LYS 3 3HG LYS 3 -23.646 0.961 -7.856 15 HD2 LYS 3 2HD LYS 3 -24.915 2.945 -8.152 16 HD3 LYS 3 3HD LYS 3 -25.773 1.976 -7.022 17 HE2 LYS 3 2HE LYS 3 -25.182 3.408 -5.184 18 HE3 LYS 3 3HE LYS 3 -24.016 4.270 -6.135 19 HZ1 LYS 3 3HZ LYS 3 -26.993 4.246 -6.507 20 HZ2 LYS 3 1HZ LYS 3 -26.038 5.508 -6.137 21 HZ3 LYS 3 2HZ LYS 3 -26.021 4.888 -7.615 22 H ALA 4 H ALA 4 -21.454 1.392 -3.485 23 HA ALA 4 HA ALA 4 -19.638 3.426 -4.697 24 HB1 ALA 4 1HB ALA 4 -21.116 4.056 -2.909 25 HB2 ALA 4 2HB ALA 4 -20.624 2.572 -1.970 26 HB3 ALA 4 3HB ALA 4 -19.453 3.863 -2.227 27 H ALA 5 H ALA 5 -19.408 0.401 -2.873 28 HA ALA 5 HA ALA 5 -16.572 0.455 -2.697 29 HB1 ALA 5 1HB ALA 5 -18.170 -1.352 -1.716 30 HB2 ALA 5 2HB ALA 5 -18.135 -2.044 -3.270 31 HB3 ALA 5 3HB ALA 5 -16.621 -1.936 -2.399 32 H ALA 6 H ALA 6 -18.392 -1.246 -5.232 33 HA ALA 6 HA ALA 6 -16.186 -1.405 -6.984 34 HB1 ALA 6 1HB ALA 6 -18.158 -2.949 -7.194 35 HB2 ALA 6 2HB ALA 6 -19.156 -1.545 -7.498 36 HB3 ALA 6 3HB ALA 6 -17.927 -2.040 -8.716 37 H ALA 7 H ALA 7 -17.387 1.423 -6.173 38 HA ALA 7 HA ALA 7 -16.049 2.527 -8.559 39 HB1 ALA 7 1HB ALA 7 -17.629 3.887 -6.375 40 HB2 ALA 7 2HB ALA 7 -16.600 4.804 -7.539 41 HB3 ALA 7 3HB ALA 7 -17.967 3.853 -8.173 42 H ALA 8 H ALA 8 -15.796 3.110 -4.872 43 HA ALA 8 HA ALA 8 -13.367 4.004 -4.724 44 HB1 ALA 8 1HB ALA 8 -13.356 2.845 -2.457 45 HB2 ALA 8 2HB ALA 8 -14.693 3.969 -2.938 46 HB3 ALA 8 3HB ALA 8 -14.938 2.175 -3.014 47 H ILE 9 H ILE 9 -13.888 0.524 -4.256 48 HA ILE 9 HA ILE 9 -11.163 -0.111 -4.547 49 HB ILE 9 HB ILE 9 -13.856 -1.433 -4.324 50 HG12 ILE 9 2HG1 ILE 9 -12.603 -2.550 -2.260 51 HG13 ILE 9 3HG1 ILE 9 -11.350 -1.387 -2.582 52 HG21 ILE 9 1HG2 ILE 9 -13.424 -3.609 -4.270 53 HG22 ILE 9 2HG2 ILE 9 -12.881 -2.982 -5.728 54 HG23 ILE 9 3HG2 ILE 9 -11.601 -3.394 -4.554 55 HD11 ILE 9 3HD1 ILE 9 -13.277 -0.814 -0.846 56 HD12 ILE 9 1HD1 ILE 9 -12.717 0.423 -1.986 57 HD13 ILE 9 2HD1 ILE 9 -14.215 -0.494 -2.364 58 H LYS 10 H LYS 10 -13.674 0.163 -6.843 59 HA LYS 10 HA LYS 10 -12.467 -1.490 -8.819 60 HB2 LYS 10 2HB LYS 10 -14.724 -0.788 -8.946 61 HB3 LYS 10 3HB LYS 10 -14.362 0.860 -9.234 62 HG2 LYS 10 2HG LYS 10 -13.234 0.257 -11.368 63 HG3 LYS 10 3HG LYS 10 -13.547 -1.454 -10.988 64 HD2 LYS 10 2HD LYS 10 -15.072 -0.776 -12.675 65 HD3 LYS 10 3HD LYS 10 -15.991 -1.080 -11.218 66 HE2 LYS 10 2HE LYS 10 -16.311 1.195 -10.735 67 HE3 LYS 10 3HE LYS 10 -15.053 1.712 -11.798 68 HZ1 LYS 10 3HZ LYS 10 -17.845 1.141 -12.411 69 HZ2 LYS 10 1HZ LYS 10 -16.862 1.945 -13.261 70 HZ3 LYS 10 2HZ LYS 10 -16.766 0.300 -13.366 71 H ALA 11 H ALA 11 -11.930 1.979 -8.156 72 HA ALA 11 HA ALA 11 -10.118 2.532 -10.406 73 HB1 ALA 11 1HB ALA 11 -10.211 3.847 -7.609 74 HB2 ALA 11 2HB ALA 11 -9.351 4.357 -9.041 75 HB3 ALA 11 3HB ALA 11 -11.117 4.300 -9.039 76 H ILE 12 H ILE 12 -9.325 2.023 -6.976 77 HA ILE 12 HA ILE 12 -6.516 1.803 -7.246 78 HB ILE 12 HB ILE 12 -6.490 0.452 -5.116 79 HG12 ILE 12 2HG1 ILE 12 -9.145 1.751 -4.545 80 HG13 ILE 12 3HG1 ILE 12 -9.209 0.267 -5.490 81 HG21 ILE 12 1HG2 ILE 12 -6.815 2.696 -3.944 82 HG22 ILE 12 2HG2 ILE 12 -6.021 2.888 -5.559 83 HG23 ILE 12 3HG2 ILE 12 -7.696 3.265 -5.274 84 HD11 ILE 12 3HD1 ILE 12 -9.316 0.026 -2.967 85 HD12 ILE 12 1HD1 ILE 12 -8.035 -0.958 -3.811 86 HD13 ILE 12 2HD1 ILE 12 -7.610 0.537 -2.892 87 H ALA 13 H ALA 13 -8.780 -0.900 -6.893 88 HA ALA 13 HA ALA 13 -7.022 -2.985 -6.814 89 HB1 ALA 13 1HB ALA 13 -9.389 -3.149 -6.382 90 HB2 ALA 13 2HB ALA 13 -9.717 -2.863 -8.166 91 HB3 ALA 13 3HB ALA 13 -8.961 -4.356 -7.647 92 H ALA 14 H ALA 14 -7.924 -1.431 -9.756 93 HA ALA 14 HA ALA 14 -6.756 -3.207 -11.676 94 HB1 ALA 14 1HB ALA 14 -8.305 -1.582 -12.476 95 HB2 ALA 14 2HB ALA 14 -7.382 -0.312 -11.763 96 HB3 ALA 14 3HB ALA 14 -6.770 -1.267 -13.248 97 H ILE 15 H ILE 15 -5.477 -0.320 -9.995 98 HA ILE 15 HA ILE 15 -2.797 -0.361 -10.959 99 HB ILE 15 HB ILE 15 -4.170 1.002 -8.701 100 HG12 ILE 15 2HG1 ILE 15 -3.339 2.967 -9.995 101 HG13 ILE 15 3HG1 ILE 15 -2.756 1.914 -11.253 102 HG21 ILE 15 1HG2 ILE 15 -1.130 0.757 -8.956 103 HG22 ILE 15 2HG2 ILE 15 -1.883 2.167 -8.290 104 HG23 ILE 15 3HG2 ILE 15 -2.172 0.627 -7.649 105 HD11 ILE 15 3HD1 ILE 15 -5.029 1.187 -11.765 106 HD12 ILE 15 1HD1 ILE 15 -5.524 2.386 -10.395 107 HD13 ILE 15 2HD1 ILE 15 -4.780 2.917 -11.945 108 H ILE 16 H ILE 16 -4.433 -1.751 -8.084 109 HA ILE 16 HA ILE 16 -2.007 -2.606 -6.839 110 HB ILE 16 HB ILE 16 -4.987 -2.988 -6.360 111 HG12 ILE 16 2HG1 ILE 16 -2.760 -1.250 -5.384 112 HG13 ILE 16 3HG1 ILE 16 -4.293 -0.695 -5.964 113 HG21 ILE 16 1HG2 ILE 16 -2.997 -3.908 -4.322 114 HG22 ILE 16 2HG2 ILE 16 -4.719 -3.727 -4.126 115 HG23 ILE 16 3HG2 ILE 16 -4.108 -4.918 -5.239 116 HD11 ILE 16 3HD1 ILE 16 -5.371 -1.378 -3.883 117 HD12 ILE 16 1HD1 ILE 16 -3.832 -1.875 -3.256 118 HD13 ILE 16 2HD1 ILE 16 -4.109 -0.107 -3.796 119 H LYS 17 H LYS 17 -4.232 -4.267 -8.769 120 HA LYS 17 HA LYS 17 -3.246 -6.893 -8.024 121 HB2 LYS 17 2HB LYS 17 -4.894 -7.832 -9.357 122 HB3 LYS 17 3HB LYS 17 -5.690 -6.403 -8.845 123 HG2 LYS 17 2HG LYS 17 -5.048 -5.444 -11.208 124 HG3 LYS 17 3HG LYS 17 -4.631 -7.141 -11.575 125 HD2 LYS 17 2HD LYS 17 -6.785 -7.906 -10.775 126 HD3 LYS 17 3HD LYS 17 -7.405 -6.329 -10.551 127 HE2 LYS 17 2HE LYS 17 -7.124 -5.858 -12.988 128 HE3 LYS 17 3HE LYS 17 -6.365 -7.452 -13.087 129 HZ1 LYS 17 3HZ LYS 17 -9.313 -6.866 -12.629 130 HZ2 LYS 17 1HZ LYS 17 -8.561 -7.816 -13.761 131 HZ3 LYS 17 2HZ LYS 17 -8.539 -8.211 -12.199 132 H ALA 18 H ALA 18 -2.431 -4.561 -10.355 133 HA ALA 18 HA ALA 18 -0.570 -6.344 -11.639 134 HB1 ALA 18 1HB ALA 18 -0.886 -3.372 -12.278 135 HB2 ALA 18 2HB ALA 18 -0.318 -4.668 -13.308 136 HB3 ALA 18 3HB ALA 18 -2.043 -4.502 -12.787 137 H GLY 19 H GLY 19 -0.380 -4.761 -8.810 138 HA2 GLY 19 2HA GLY 19 2.003 -3.128 -9.323 139 HA3 GLY 19 3HA GLY 19 0.680 -2.675 -8.296 140 H GLY 20 H GLY 20 1.567 -5.992 -7.824 141 HA2 GLY 20 2HA GLY 20 3.048 -7.123 -6.552 142 HA3 GLY 20 3HA GLY 20 3.982 -5.648 -6.391 143 H TRP 21 H TRP 21 1.151 -4.911 -5.017 144 HA TRP 21 HA TRP 21 1.717 -4.893 -2.353 145 HB2 TRP 21 2HB TRP 21 -0.729 -4.804 -4.093 146 HB3 TRP 21 3HB TRP 21 -1.007 -5.173 -2.421 147 HD1 TRP 21 1HD TRP 21 0.061 -3.180 -0.814 148 HE1 TRP 21 1HE TRP 21 -0.193 -0.552 -0.962 149 HE3 TRP 21 3HE TRP 21 -0.253 -2.875 -5.736 150 HZ2 TRP 21 2HZ TRP 21 -0.438 1.341 -3.082 151 HZ3 TRP 21 3HZ TRP 21 -0.373 -0.632 -6.908 152 HH2 TRP 21 2HH TRP 21 -0.516 1.436 -5.507 153 HN1 NH2 22 2HN NH2 22 0.449 -8.617 -2.512 154 HN2 NH2 22 H NH2 22 0.207 -7.697 -3.981 155 H1 ACE 23 3HH3 ACE 23 8.503 -0.566 -0.279 156 H2 ACE 23 1HH3 ACE 23 8.906 0.577 -1.601 157 H3 ACE 23 2HH3 ACE 23 9.093 0.986 0.163 158 H ALA 24 H ALA 24 7.758 2.733 -1.041 159 HA ALA 24 HA ALA 24 4.861 2.282 -0.328 160 HB1 ALA 24 1HB ALA 24 6.328 4.406 1.157 161 HB2 ALA 24 2HB ALA 24 4.686 3.935 1.413 162 HB3 ALA 24 3HB ALA 24 6.009 2.871 1.941 163 H LYS 25 H LYS 25 6.951 4.131 -2.523 164 HA LYS 25 HA LYS 25 5.394 6.216 -3.042 165 HB2 LYS 25 2HB LYS 25 6.767 4.135 -4.757 166 HB3 LYS 25 3HB LYS 25 6.133 5.639 -5.411 167 HG2 LYS 25 2HG LYS 25 7.581 6.839 -3.642 168 HG3 LYS 25 3HG LYS 25 8.408 5.300 -3.514 169 HD2 LYS 25 2HD LYS 25 9.614 6.479 -5.179 170 HD3 LYS 25 3HD LYS 25 8.652 5.388 -6.104 171 HE2 LYS 25 2HE LYS 25 7.006 7.284 -6.493 172 HE3 LYS 25 3HE LYS 25 8.004 8.326 -5.537 173 HZ1 LYS 25 3HZ LYS 25 9.757 8.014 -7.240 174 HZ2 LYS 25 1HZ LYS 25 8.834 6.902 -8.001 175 HZ3 LYS 25 2HZ LYS 25 8.292 8.485 -7.902 176 H ALA 26 H ALA 26 4.689 2.788 -3.523 177 HA ALA 26 HA ALA 26 2.207 3.095 -5.162 178 HB1 ALA 26 1HB ALA 26 3.786 1.038 -5.421 179 HB2 ALA 26 2HB ALA 26 3.400 0.679 -3.733 180 HB3 ALA 26 3HB ALA 26 2.237 0.665 -4.979 181 H ALA 27 H ALA 27 3.132 1.735 -2.059 182 HA ALA 27 HA ALA 27 0.571 1.398 -1.101 183 HB1 ALA 27 1HB ALA 27 2.850 1.865 0.847 184 HB2 ALA 27 2HB ALA 27 1.509 0.806 1.026 185 HB3 ALA 27 3HB ALA 27 2.639 0.330 -0.140 186 H ALA 28 H ALA 28 2.331 4.090 0.382 187 HA ALA 28 HA ALA 28 -0.134 5.271 1.127 188 HB1 ALA 28 1HB ALA 28 2.817 6.175 1.258 189 HB2 ALA 28 2HB ALA 28 1.401 7.020 2.048 190 HB3 ALA 28 3HB ALA 28 2.010 5.373 2.515 191 H ALA 29 H ALA 29 0.288 5.015 -1.815 192 HA ALA 29 HA ALA 29 -0.648 7.688 -2.479 193 HB1 ALA 29 1HB ALA 29 0.714 5.667 -4.316 194 HB2 ALA 29 2HB ALA 29 -0.081 7.139 -4.947 195 HB3 ALA 29 3HB ALA 29 1.277 7.261 -3.946 196 H ALA 30 H ALA 30 -1.064 4.125 -3.356 197 HA ALA 30 HA ALA 30 -3.747 4.544 -4.067 198 HB1 ALA 30 1HB ALA 30 -2.528 1.998 -2.969 199 HB2 ALA 30 2HB ALA 30 -4.008 2.318 -3.920 200 HB3 ALA 30 3HB ALA 30 -2.436 2.421 -4.622 201 H ILE 31 H ILE 31 -2.616 3.461 -1.060 202 HA ILE 31 HA ILE 31 -5.085 3.193 0.375 203 HB ILE 31 HB ILE 31 -2.193 3.066 1.137 204 HG12 ILE 31 2HG1 ILE 31 -2.891 0.650 1.544 205 HG13 ILE 31 3HG1 ILE 31 -4.500 1.019 1.005 206 HG21 ILE 31 1HG2 ILE 31 -2.916 1.975 3.202 207 HG22 ILE 31 2HG2 ILE 31 -3.128 3.707 3.208 208 HG23 ILE 31 3HG2 ILE 31 -4.558 2.868 2.945 209 HD11 ILE 31 3HD1 ILE 31 -2.078 1.262 -0.780 210 HD12 ILE 31 1HD1 ILE 31 -2.994 -0.256 -0.482 211 HD13 ILE 31 2HD1 ILE 31 -3.824 1.094 -1.288 212 H LYS 32 H LYS 32 -2.606 5.739 0.271 213 HA LYS 32 HA LYS 32 -3.740 7.237 2.572 214 HB2 LYS 32 2HB LYS 32 -1.392 7.512 1.669 215 HB3 LYS 32 3HB LYS 32 -2.199 8.255 0.290 216 HG2 LYS 32 2HG LYS 32 -3.396 9.706 2.314 217 HG3 LYS 32 3HG LYS 32 -1.946 9.062 3.166 218 HD2 LYS 32 2HD LYS 32 -0.437 10.041 1.492 219 HD3 LYS 32 3HD LYS 32 -1.802 10.630 0.539 220 HE2 LYS 32 2HE LYS 32 -2.625 11.738 2.735 221 HE3 LYS 32 3HE LYS 32 -0.981 11.548 3.299 222 HZ1 LYS 32 3HZ LYS 32 -1.245 13.703 2.349 223 HZ2 LYS 32 1HZ LYS 32 -0.353 12.832 1.204 224 HZ3 LYS 32 2HZ LYS 32 -1.906 13.055 1.015 225 H ALA 33 H ALA 33 -4.397 7.101 -0.873 226 HA ALA 33 HA ALA 33 -6.562 9.090 -0.874 227 HB1 ALA 33 1HB ALA 33 -7.351 8.283 -2.761 228 HB2 ALA 33 2HB ALA 33 -5.633 8.286 -2.961 229 HB3 ALA 33 3HB ALA 33 -6.383 6.724 -2.638 230 H ILE 34 H ILE 34 -7.090 5.525 -1.150 231 HA ILE 34 HA ILE 34 -9.830 5.848 -0.630 232 HB ILE 34 HB ILE 34 -9.794 3.419 -0.070 233 HG12 ILE 34 2HG1 ILE 34 -7.133 3.349 -1.439 234 HG13 ILE 34 3HG1 ILE 34 -7.118 3.515 0.282 235 HG21 ILE 34 1HG2 ILE 34 -9.853 2.944 -2.409 236 HG22 ILE 34 2HG2 ILE 34 -10.259 4.560 -2.361 237 HG23 ILE 34 3HG2 ILE 34 -8.535 3.960 -2.779 238 HD11 ILE 34 3HD1 ILE 34 -6.988 1.075 -0.872 239 HD12 ILE 34 1HD1 ILE 34 -7.810 1.300 0.625 240 HD13 ILE 34 2HD1 ILE 34 -8.761 1.303 -0.865 241 H ALA 35 H ALA 35 -7.441 5.424 1.769 242 HA ALA 35 HA ALA 35 -9.134 4.400 3.833 243 HB1 ALA 35 1HB ALA 35 -7.285 4.901 5.347 244 HB2 ALA 35 2HB ALA 35 -6.769 3.969 3.989 245 HB3 ALA 35 3HB ALA 35 -6.392 5.686 3.966 246 H ALA 36 H ALA 36 -8.302 7.671 2.778 247 HA ALA 36 HA ALA 36 -9.636 8.962 4.873 248 HB1 ALA 36 1HB ALA 36 -8.970 9.901 1.986 249 HB2 ALA 36 2HB ALA 36 -9.250 10.908 3.381 250 HB3 ALA 36 3HB ALA 36 -7.837 9.945 3.450 251 H ILE 37 H ILE 37 -10.905 7.615 2.057 252 HA ILE 37 HA ILE 37 -13.544 8.920 2.313 253 HB ILE 37 HB ILE 37 -12.086 7.452 0.074 254 HG12 ILE 37 2HG1 ILE 37 -12.962 9.390 -1.194 255 HG13 ILE 37 3HG1 ILE 37 -13.466 10.170 0.253 256 HG21 ILE 37 1HG2 ILE 37 -13.964 7.500 -1.257 257 HG22 ILE 37 2HG2 ILE 37 -14.165 6.336 -0.040 258 HG23 ILE 37 3HG2 ILE 37 -15.023 7.979 0.137 259 HD11 ILE 37 3HD1 ILE 37 -11.319 11.032 -0.486 260 HD12 ILE 37 1HD1 ILE 37 -10.985 10.159 1.037 261 HD13 ILE 37 2HD1 ILE 37 -10.699 9.470 -0.633 262 H ILE 38 H ILE 38 -12.191 5.530 2.296 263 HA ILE 38 HA ILE 38 -14.422 4.257 3.115 264 HB ILE 38 HB ILE 38 -11.492 3.858 3.298 265 HG12 ILE 38 2HG1 ILE 38 -13.770 2.647 1.678 266 HG13 ILE 38 3HG1 ILE 38 -12.614 3.780 1.100 267 HG21 ILE 38 1HG2 ILE 38 -13.578 1.884 4.226 268 HG22 ILE 38 2HG2 ILE 38 -12.026 1.336 3.826 269 HG23 ILE 38 3HG2 ILE 38 -12.118 2.520 5.122 270 HD11 ILE 38 3HD1 ILE 38 -10.958 1.651 1.612 271 HD12 ILE 38 1HD1 ILE 38 -12.466 0.814 1.603 272 HD13 ILE 38 2HD1 ILE 38 -12.055 1.843 0.117 273 H LYS 39 H LYS 39 -11.922 5.674 5.298 274 HA LYS 39 HA LYS 39 -13.473 4.992 7.554 275 HB2 LYS 39 2HB LYS 39 -12.233 6.636 8.796 276 HB3 LYS 39 3HB LYS 39 -11.116 5.976 7.599 277 HG2 LYS 39 2HG LYS 39 -11.154 7.969 6.278 278 HG3 LYS 39 3HG LYS 39 -12.441 8.704 7.307 279 HD2 LYS 39 2HD LYS 39 -11.278 8.686 9.274 280 HD3 LYS 39 3HD LYS 39 -9.870 7.968 8.547 281 HE2 LYS 39 2HE LYS 39 -9.356 10.280 8.367 282 HE3 LYS 39 3HE LYS 39 -10.061 9.865 6.818 283 HZ1 LYS 39 3HZ LYS 39 -11.101 11.950 7.951 284 HZ2 LYS 39 1HZ LYS 39 -12.165 10.701 7.716 285 HZ3 LYS 39 2HZ LYS 39 -11.538 11.061 9.170 286 H ALA 40 H ALA 40 -14.361 7.406 5.253 287 HA ALA 40 HA ALA 40 -16.254 8.492 7.179 288 HB1 ALA 40 1HB ALA 40 -15.637 9.276 4.306 289 HB2 ALA 40 2HB ALA 40 -16.784 10.107 5.311 290 HB3 ALA 40 3HB ALA 40 -15.106 10.193 5.801 291 H GLY 41 H GLY 41 -16.022 5.956 4.936 292 HA2 GLY 41 2HA GLY 41 -18.744 6.331 3.800 293 HA3 GLY 41 3HA GLY 41 -17.665 5.052 3.280 294 H GLY 42 H GLY 42 -19.994 4.152 3.676 295 HA2 GLY 42 2HA GLY 42 -20.220 3.047 6.360 296 HA3 GLY 42 3HA GLY 42 -21.333 2.719 5.067 297 H TRP 43 H TRP 43 -17.875 2.015 4.532 298 HA TRP 43 HA TRP 43 -18.396 -0.626 3.943 299 HB2 TRP 43 2HB TRP 43 -15.895 1.024 4.008 300 HB3 TRP 43 3HB TRP 43 -16.036 -0.734 3.661 301 HD1 TRP 43 1HD TRP 43 -17.482 -1.365 1.484 302 HE1 TRP 43 1HE TRP 43 -17.435 0.088 -0.885 303 HE3 TRP 43 3HE TRP 43 -16.135 3.252 3.053 304 HZ2 TRP 43 2HZ TRP 43 -17.055 2.607 -1.710 305 HZ3 TRP 43 3HZ TRP 43 -15.731 5.141 1.504 306 HH2 TRP 43 2HH TRP 43 -16.437 4.882 -0.919 307 HN1 NH2 44 2HN NH2 44 -17.231 1.031 7.017 308 HN2 NH2 44 H NH2 44 -16.843 -0.490 7.690 309 H1 ACE 45 3HH3 ACE 45 -22.820 -10.378 -7.158 310 H2 ACE 45 1HH3 ACE 45 -22.988 -11.875 -6.378 311 H3 ACE 45 2HH3 ACE 45 -24.414 -10.753 -6.436 312 H ALA 46 H ALA 46 -21.182 -9.536 -6.026 313 HA ALA 46 HA ALA 46 -20.155 -8.156 -4.515 314 HB1 ALA 46 1HB ALA 46 -21.988 -6.783 -4.872 315 HB2 ALA 46 2HB ALA 46 -23.081 -7.658 -3.710 316 HB3 ALA 46 3HB ALA 46 -21.601 -6.766 -3.148 317 H LYS 47 H LYS 47 -21.253 -11.104 -3.523 318 HA LYS 47 HA LYS 47 -21.428 -10.783 -0.825 319 HB2 LYS 47 2HB LYS 47 -22.254 -12.580 -2.460 320 HB3 LYS 47 3HB LYS 47 -20.550 -13.026 -2.678 321 HG2 LYS 47 2HG LYS 47 -20.370 -13.718 -0.373 322 HG3 LYS 47 3HG LYS 47 -21.917 -13.138 0.054 323 HD2 LYS 47 2HD LYS 47 -22.933 -14.970 -1.463 324 HD3 LYS 47 3HD LYS 47 -21.294 -15.519 -1.865 325 HE2 LYS 47 2HE LYS 47 -20.664 -15.591 0.524 326 HE3 LYS 47 3HE LYS 47 -22.301 -15.339 1.010 327 HZ1 LYS 47 3HZ LYS 47 -21.611 -17.528 -0.894 328 HZ2 LYS 47 1HZ LYS 47 -21.476 -17.664 0.711 329 HZ3 LYS 47 2HZ LYS 47 -22.896 -17.497 0.129 330 H ALA 48 H ALA 48 -18.604 -11.271 -2.703 331 HA ALA 48 HA ALA 48 -16.833 -11.962 -0.431 332 HB1 ALA 48 1HB ALA 48 -16.494 -11.679 -3.431 333 HB2 ALA 48 2HB ALA 48 -15.121 -11.977 -2.341 334 HB3 ALA 48 3HB ALA 48 -16.426 -13.123 -2.428 335 H ALA 49 H ALA 49 -17.653 -9.132 -2.498 336 HA ALA 49 HA ALA 49 -15.905 -7.217 -1.813 337 HB1 ALA 49 1HB ALA 49 -18.789 -6.565 -2.176 338 HB2 ALA 49 2HB ALA 49 -17.360 -5.719 -2.601 339 HB3 ALA 49 3HB ALA 49 -17.692 -7.011 -3.564 340 H ALA 50 H ALA 50 -19.022 -7.532 -0.197 341 HA ALA 50 HA ALA 50 -17.990 -6.020 2.126 342 HB1 ALA 50 1HB ALA 50 -20.322 -5.713 1.407 343 HB2 ALA 50 2HB ALA 50 -20.648 -7.429 1.606 344 HB3 ALA 50 3HB ALA 50 -20.258 -6.456 3.049 345 H ALA 51 H ALA 51 -16.699 -8.686 1.513 346 HA ALA 51 HA ALA 51 -16.688 -9.508 4.331 347 HB1 ALA 51 1HB ALA 51 -17.744 -11.238 3.052 348 HB2 ALA 51 2HB ALA 51 -16.418 -11.380 1.947 349 HB3 ALA 51 3HB ALA 51 -16.094 -11.736 3.595 350 H ALA 52 H ALA 52 -14.802 -9.012 1.391 351 HA ALA 52 HA ALA 52 -12.209 -9.130 2.646 352 HB1 ALA 52 1HB ALA 52 -12.422 -9.570 0.228 353 HB2 ALA 52 2HB ALA 52 -13.343 -8.057 -0.005 354 HB3 ALA 52 3HB ALA 52 -11.595 -8.090 0.314 355 H ILE 53 H ILE 53 -14.087 -6.503 1.276 356 HA ILE 53 HA ILE 53 -12.517 -4.330 2.385 357 HB ILE 53 HB ILE 53 -15.275 -4.517 1.140 358 HG12 ILE 53 2HG1 ILE 53 -14.285 -3.425 -0.801 359 HG13 ILE 53 3HG1 ILE 53 -12.745 -3.211 -0.048 360 HG21 ILE 53 1HG2 ILE 53 -15.629 -2.798 2.211 361 HG22 ILE 53 2HG2 ILE 53 -14.057 -2.046 2.282 362 HG23 ILE 53 3HG2 ILE 53 -14.899 -2.009 0.768 363 HD11 ILE 53 3HD1 ILE 53 -12.314 -5.676 -0.166 364 HD12 ILE 53 1HD1 ILE 53 -13.944 -5.938 -0.737 365 HD13 ILE 53 2HD1 ILE 53 -12.771 -4.959 -1.721 366 H LYS 54 H LYS 54 -15.529 -6.063 3.557 367 HA LYS 54 HA LYS 54 -16.156 -4.361 5.763 368 HB2 LYS 54 2HB LYS 54 -17.559 -6.034 4.731 369 HB3 LYS 54 3HB LYS 54 -16.609 -7.324 5.287 370 HG2 LYS 54 2HG LYS 54 -17.013 -6.521 7.665 371 HG3 LYS 54 3HG LYS 54 -17.923 -5.182 7.041 372 HD2 LYS 54 2HD LYS 54 -19.542 -6.970 5.996 373 HD3 LYS 54 3HD LYS 54 -18.433 -8.108 6.839 374 HE2 LYS 54 2HE LYS 54 -19.049 -7.206 9.015 375 HE3 LYS 54 3HE LYS 54 -19.768 -5.804 8.206 376 HZ1 LYS 54 3HZ LYS 54 -20.824 -8.561 8.290 377 HZ2 LYS 54 1HZ LYS 54 -21.611 -7.248 8.930 378 HZ3 LYS 54 2HZ LYS 54 -21.497 -7.505 7.371 379 H ALA 55 H ALA 55 -14.069 -7.123 5.593 380 HA ALA 55 HA ALA 55 -13.154 -7.050 8.245 381 HB1 ALA 55 1HB ALA 55 -12.181 -8.097 5.579 382 HB2 ALA 55 2HB ALA 55 -11.152 -8.387 7.043 383 HB3 ALA 55 3HB ALA 55 -12.857 -8.838 7.026 384 H ILE 56 H ILE 56 -11.516 -5.645 5.369 385 HA ILE 56 HA ILE 56 -9.488 -4.523 6.993 386 HB ILE 56 HB ILE 56 -8.846 -3.145 4.849 387 HG12 ILE 56 2HG1 ILE 56 -10.608 -4.892 3.395 388 HG13 ILE 56 3HG1 ILE 56 -11.296 -3.476 4.044 389 HG21 ILE 56 1HG2 ILE 56 -8.955 -6.067 4.288 390 HG22 ILE 56 2HG2 ILE 56 -7.664 -4.749 4.176 391 HG23 ILE 56 3HG2 ILE 56 -8.105 -5.577 5.760 392 HD11 ILE 56 3HD1 ILE 56 -8.628 -3.005 2.664 393 HD12 ILE 56 1HD1 ILE 56 -10.050 -3.608 1.642 394 HD13 ILE 56 2HD1 ILE 56 -10.121 -2.164 2.415 395 H ALA 57 H ALA 57 -12.500 -3.154 5.836 396 HA ALA 57 HA ALA 57 -11.793 -0.346 6.133 397 HB1 ALA 57 1HB ALA 57 -13.379 -1.437 4.613 398 HB2 ALA 57 2HB ALA 57 -14.511 -1.551 6.033 399 HB3 ALA 57 3HB ALA 57 -13.912 0.033 5.475 400 H ALA 58 H ALA 58 -13.179 -2.692 8.507 401 HA ALA 58 HA ALA 58 -13.534 -0.682 10.547 402 HB1 ALA 58 1HB ALA 58 -13.406 -2.958 11.940 403 HB2 ALA 58 2HB ALA 58 -14.443 -3.229 10.461 404 HB3 ALA 58 3HB ALA 58 -12.886 -3.667 10.407 405 H ILE 59 H ILE 59 -10.827 -2.765 9.949 406 HA ILE 59 HA ILE 59 -9.222 -1.568 12.077 407 HB ILE 59 HB ILE 59 -8.476 -3.223 9.631 408 HG12 ILE 59 2HG1 ILE 59 -7.748 -4.862 11.579 409 HG13 ILE 59 3HG1 ILE 59 -8.544 -3.840 12.730 410 HG21 ILE 59 1HG2 ILE 59 -6.633 -2.061 11.514 411 HG22 ILE 59 2HG2 ILE 59 -6.300 -3.601 10.705 412 HG23 ILE 59 3HG2 ILE 59 -6.666 -2.024 9.779 413 HD11 ILE 59 3HD1 ILE 59 -10.018 -5.748 11.892 414 HD12 ILE 59 1HD1 ILE 59 -10.626 -4.199 11.909 415 HD13 ILE 59 2HD1 ILE 59 -10.083 -4.851 10.296 416 H ILE 60 H ILE 60 -9.664 -0.736 8.761 417 HA ILE 60 HA ILE 60 -7.588 1.077 8.637 418 HB ILE 60 HB ILE 60 -9.675 0.306 6.734 419 HG12 ILE 60 2HG1 ILE 60 -6.701 0.179 6.896 420 HG13 ILE 60 3HG1 ILE 60 -7.883 -1.152 6.780 421 HG21 ILE 60 1HG2 ILE 60 -7.805 2.592 6.337 422 HG22 ILE 60 2HG2 ILE 60 -8.732 1.986 5.043 423 HG23 ILE 60 3HG2 ILE 60 -9.599 2.788 6.422 424 HD11 ILE 60 3HD1 ILE 60 -6.619 -1.178 4.866 425 HD12 ILE 60 1HD1 ILE 60 -8.299 -0.764 4.465 426 HD13 ILE 60 2HD1 ILE 60 -7.009 0.477 4.464 427 H LYS 61 H LYS 61 -11.119 1.547 8.877 428 HA LYS 61 HA LYS 61 -10.885 4.283 9.429 429 HB2 LYS 61 2HB LYS 61 -13.040 3.027 8.976 430 HB3 LYS 61 3HB LYS 61 -12.817 2.119 10.451 431 HG2 LYS 61 2HG LYS 61 -13.172 4.175 11.779 432 HG3 LYS 61 3HG LYS 61 -13.183 5.155 10.359 433 HD2 LYS 61 2HD LYS 61 -15.351 4.252 9.696 434 HD3 LYS 61 3HD LYS 61 -15.307 2.894 10.757 435 HE2 LYS 61 2HE LYS 61 -15.294 4.376 12.741 436 HE3 LYS 61 3HE LYS 61 -15.322 5.800 11.717 437 HZ1 LYS 61 3HZ LYS 61 -17.546 5.501 12.221 438 HZ2 LYS 61 1HZ LYS 61 -17.490 4.800 10.799 439 HZ3 LYS 61 2HZ LYS 61 -17.396 3.862 12.125 440 H ALA 62 H ALA 62 -10.286 1.534 11.543 441 HA ALA 62 HA ALA 62 -10.253 3.192 13.933 442 HB1 ALA 62 1HB ALA 62 -9.124 0.407 13.564 443 HB2 ALA 62 2HB ALA 62 -9.631 1.243 15.068 444 HB3 ALA 62 3HB ALA 62 -10.872 0.785 13.889 445 H GLY 63 H GLY 63 -8.034 2.373 11.306 446 HA2 GLY 63 2HA GLY 63 -5.622 2.896 12.733 447 HA3 GLY 63 3HA GLY 63 -5.824 2.339 11.074 448 H GLY 64 H GLY 64 -4.042 4.188 11.626 449 HA2 GLY 64 2HA GLY 64 -4.862 6.832 10.881 450 HA3 GLY 64 3HA GLY 64 -3.239 6.133 11.288 451 H TRP 65 H TRP 65 -4.873 4.607 8.812 452 HA TRP 65 HA TRP 65 -2.795 5.090 6.946 453 HB2 TRP 65 2HB TRP 65 -5.596 4.068 6.736 454 HB3 TRP 65 3HB TRP 65 -4.559 4.269 5.285 455 HD1 TRP 65 1HD TRP 65 -2.273 3.176 5.049 456 HE1 TRP 65 1HE TRP 65 -1.374 0.955 5.788 457 HE3 TRP 65 3HE TRP 65 -5.866 1.992 8.473 458 HZ2 TRP 65 2HZ TRP 65 -2.133 -1.166 7.772 459 HZ3 TRP 65 3HZ TRP 65 -5.648 0.014 9.928 460 HH2 TRP 65 2HH TRP 65 -3.904 -1.630 9.381 461 HN1 NH2 66 2HN NH2 66 -5.665 7.774 5.924 462 HN2 NH2 66 H NH2 66 -5.980 6.788 7.317 463 H1 ACE 67 3HH3 ACE 67 6.135 4.697 4.859 464 H2 ACE 67 1HH3 ACE 67 4.584 5.472 5.339 465 H3 ACE 67 2HH3 ACE 67 5.402 4.338 6.450 466 H ALA 68 H ALA 68 5.749 2.057 5.409 467 HA ALA 68 HA ALA 68 3.028 1.310 4.524 468 HB1 ALA 68 1HB ALA 68 5.571 0.005 3.479 469 HB2 ALA 68 2HB ALA 68 3.923 -0.240 2.815 470 HB3 ALA 68 3HB ALA 68 4.629 1.401 2.750 471 H LYS 69 H LYS 69 5.165 0.907 6.992 472 HA LYS 69 HA LYS 69 5.265 -1.761 7.457 473 HB2 LYS 69 2HB LYS 69 6.473 0.188 8.550 474 HB3 LYS 69 3HB LYS 69 4.941 0.543 9.428 475 HG2 LYS 69 2HG LYS 69 6.627 -0.545 10.797 476 HG3 LYS 69 3HG LYS 69 5.027 -1.256 10.825 477 HD2 LYS 69 2HD LYS 69 5.760 -3.098 9.346 478 HD3 LYS 69 3HD LYS 69 7.393 -2.351 9.381 479 HE2 LYS 69 2HE LYS 69 7.222 -2.376 11.938 480 HE3 LYS 69 3HE LYS 69 5.855 -3.504 11.644 481 HZ1 LYS 69 3HZ LYS 69 7.523 -4.796 12.042 482 HZ2 LYS 69 1HZ LYS 69 7.579 -4.799 10.316 483 HZ3 LYS 69 2HZ LYS 69 8.622 -3.909 11.108 484 H ALA 70 H ALA 70 2.644 0.311 7.990 485 HA ALA 70 HA ALA 70 1.103 -1.758 9.475 486 HB1 ALA 70 1HB ALA 70 0.918 0.942 9.466 487 HB2 ALA 70 2HB ALA 70 -0.372 0.620 8.419 488 HB3 ALA 70 3HB ALA 70 -0.286 -0.063 10.089 489 H ALA 71 H ALA 71 0.635 0.030 6.428 490 HA ALA 71 HA ALA 71 -1.347 -1.004 5.180 491 HB1 ALA 71 1HB ALA 71 1.311 -0.116 4.144 492 HB2 ALA 71 2HB ALA 71 -0.097 -0.545 3.064 493 HB3 ALA 71 3HB ALA 71 -0.297 0.689 4.118 494 H ALA 72 H ALA 72 1.959 -2.349 4.985 495 HA ALA 72 HA ALA 72 1.084 -4.607 3.322 496 HB1 ALA 72 1HB ALA 72 3.748 -3.615 4.346 497 HB2 ALA 72 2HB ALA 72 3.575 -5.172 3.487 498 HB3 ALA 72 3HB ALA 72 3.271 -3.707 2.678 499 H ALA 73 H ALA 73 0.142 -4.331 6.237 500 HA ALA 73 HA ALA 73 0.368 -7.244 6.877 501 HB1 ALA 73 1HB ALA 73 -0.064 -4.837 8.520 502 HB2 ALA 73 2HB ALA 73 -0.554 -6.540 8.985 503 HB3 ALA 73 3HB ALA 73 1.210 -6.039 8.773 504 H ALA 74 H ALA 74 -1.616 -4.381 6.965 505 HA ALA 74 HA ALA 74 -4.161 -5.591 6.938 506 HB1 ALA 74 1HB ALA 74 -5.103 -3.561 6.197 507 HB2 ALA 74 2HB ALA 74 -4.034 -3.366 7.540 508 HB3 ALA 74 3HB ALA 74 -3.406 -3.036 5.811 509 H ILE 75 H ILE 75 -2.432 -4.261 4.187 510 HA ILE 75 HA ILE 75 -4.478 -5.079 2.197 511 HB ILE 75 HB ILE 75 -2.147 -3.168 2.218 512 HG12 ILE 75 2HG1 ILE 75 -3.926 -1.880 0.992 513 HG13 ILE 75 3HG1 ILE 75 -5.066 -3.074 1.460 514 HG21 ILE 75 1HG2 ILE 75 -2.213 -2.940 -0.230 515 HG22 ILE 75 2HG2 ILE 75 -1.559 -4.451 0.392 516 HG23 ILE 75 3HG2 ILE 75 -3.256 -4.353 -0.238 517 HD11 ILE 75 3HD1 ILE 75 -3.342 -1.542 3.538 518 HD12 ILE 75 1HD1 ILE 75 -4.872 -0.965 2.825 519 HD13 ILE 75 2HD1 ILE 75 -4.874 -2.505 3.718 520 H LYS 76 H LYS 76 -1.286 -6.079 3.337 521 HA LYS 76 HA LYS 76 -0.734 -7.802 1.206 522 HB2 LYS 76 2HB LYS 76 0.922 -7.111 2.798 523 HB3 LYS 76 3HB LYS 76 0.019 -7.814 4.089 524 HG2 LYS 76 2HG LYS 76 2.044 -9.145 3.665 525 HG3 LYS 76 3HG LYS 76 0.674 -10.084 2.979 526 HD2 LYS 76 2HD LYS 76 2.365 -10.282 1.382 527 HD3 LYS 76 3HD LYS 76 1.204 -9.142 0.685 528 HE2 LYS 76 2HE LYS 76 2.350 -7.225 1.334 529 HE3 LYS 76 3HE LYS 76 3.544 -8.079 2.286 530 HZ1 LYS 76 3HZ LYS 76 4.470 -7.522 0.092 531 HZ2 LYS 76 1HZ LYS 76 4.423 -9.089 0.225 532 HZ3 LYS 76 2HZ LYS 76 3.296 -8.392 -0.583 533 H ALA 77 H ALA 77 -2.749 -8.303 3.900 534 HA ALA 77 HA ALA 77 -3.414 -11.115 3.250 535 HB1 ALA 77 1HB ALA 77 -4.039 -10.358 5.290 536 HB2 ALA 77 2HB ALA 77 -5.080 -9.013 4.701 537 HB3 ALA 77 3HB ALA 77 -5.562 -10.686 4.386 538 H ILE 78 H ILE 78 -5.675 -8.465 2.848 539 HA ILE 78 HA ILE 78 -7.107 -9.796 1.048 540 HB ILE 78 HB ILE 78 -7.944 -7.421 0.317 541 HG12 ILE 78 2HG1 ILE 78 -6.571 -6.458 2.870 542 HG13 ILE 78 3HG1 ILE 78 -5.736 -6.421 1.308 543 HG21 ILE 78 1HG2 ILE 78 -9.131 -7.100 2.442 544 HG22 ILE 78 2HG2 ILE 78 -9.221 -8.668 1.741 545 HG23 ILE 78 3HG2 ILE 78 -8.153 -8.441 3.173 546 HD11 ILE 78 3HD1 ILE 78 -8.385 -5.196 2.104 547 HD12 ILE 78 1HD1 ILE 78 -6.942 -4.293 1.563 548 HD13 ILE 78 2HD1 ILE 78 -7.818 -5.200 0.354 549 H ALA 79 H ALA 79 -4.380 -7.876 0.124 550 HA ALA 79 HA ALA 79 -5.186 -7.032 -2.534 551 HB1 ALA 79 1HB ALA 79 -2.368 -7.652 -1.509 552 HB2 ALA 79 2HB ALA 79 -2.791 -6.976 -3.077 553 HB3 ALA 79 3HB ALA 79 -3.274 -6.098 -1.695 554 H ALA 80 H ALA 80 -3.930 -10.391 -1.516 555 HA ALA 80 HA ALA 80 -3.664 -11.061 -4.230 556 HB1 ALA 80 1HB ALA 80 -2.124 -11.763 -2.607 557 HB2 ALA 80 2HB ALA 80 -3.270 -12.466 -1.508 558 HB3 ALA 80 3HB ALA 80 -3.039 -13.249 -3.121 559 H ILE 81 H ILE 81 -5.865 -11.922 -1.646 560 HA ILE 81 HA ILE 81 -7.819 -13.282 -2.983 561 HB ILE 81 HB ILE 81 -8.227 -10.964 -1.002 562 HG12 ILE 81 2HG1 ILE 81 -8.768 -12.797 0.509 563 HG13 ILE 81 3HG1 ILE 81 -8.595 -14.015 -0.651 564 HG21 ILE 81 1HG2 ILE 81 -10.285 -11.186 -2.137 565 HG22 ILE 81 2HG2 ILE 81 -10.439 -12.756 -1.890 566 HG23 ILE 81 3HG2 ILE 81 -10.401 -11.684 -0.422 567 HD11 ILE 81 3HD1 ILE 81 -6.578 -13.687 1.140 568 HD12 ILE 81 1HD1 ILE 81 -6.137 -13.864 -0.489 569 HD13 ILE 81 2HD1 ILE 81 -6.361 -12.212 0.197 570 H ILE 82 H ILE 82 -7.488 -9.816 -2.916 571 HA ILE 82 HA ILE 82 -9.519 -9.189 -4.703 572 HB ILE 82 HB ILE 82 -7.255 -7.638 -3.634 573 HG12 ILE 82 2HG1 ILE 82 -10.239 -7.918 -3.373 574 HG13 ILE 82 3HG1 ILE 82 -9.111 -8.441 -2.190 575 HG21 ILE 82 1HG2 ILE 82 -8.203 -5.424 -4.204 576 HG22 ILE 82 2HG2 ILE 82 -7.551 -6.322 -5.611 577 HG23 ILE 82 3HG2 ILE 82 -9.305 -6.286 -5.299 578 HD11 ILE 82 3HD1 ILE 82 -10.118 -6.759 -1.207 579 HD12 ILE 82 1HD1 ILE 82 -8.614 -5.960 -1.817 580 HD13 ILE 82 2HD1 ILE 82 -10.125 -5.630 -2.647 581 H LYS 83 H LYS 83 -6.211 -9.516 -5.194 582 HA LYS 83 HA LYS 83 -6.017 -9.123 -8.150 583 HB2 LYS 83 2HB LYS 83 -3.993 -9.168 -6.835 584 HB3 LYS 83 3HB LYS 83 -4.291 -10.871 -6.539 585 HG2 LYS 83 2HG LYS 83 -4.292 -11.088 -9.142 586 HG3 LYS 83 3HG LYS 83 -3.669 -9.464 -9.187 587 HD2 LYS 83 2HD LYS 83 -1.605 -10.135 -8.119 588 HD3 LYS 83 3HD LYS 83 -2.258 -11.673 -7.607 589 HE2 LYS 83 2HE LYS 83 -0.894 -12.048 -9.515 590 HE3 LYS 83 3HE LYS 83 -2.471 -12.414 -9.991 591 HZ1 LYS 83 3HZ LYS 83 -2.415 -10.076 -10.962 592 HZ2 LYS 83 1HZ LYS 83 -0.820 -10.019 -10.713 593 HZ3 LYS 83 2HZ LYS 83 -1.244 -11.049 -11.711 594 H ALA 84 H ALA 84 -6.610 -12.150 -6.476 595 HA ALA 84 HA ALA 84 -7.238 -13.304 -9.194 596 HB1 ALA 84 1HB ALA 84 -6.336 -14.724 -7.265 597 HB2 ALA 84 2HB ALA 84 -8.033 -14.614 -6.546 598 HB3 ALA 84 3HB ALA 84 -7.706 -15.375 -8.098 599 H GLY 85 H GLY 85 -9.146 -11.690 -6.750 600 HA2 GLY 85 2HA GLY 85 -11.631 -12.759 -7.803 601 HA3 GLY 85 3HA GLY 85 -11.442 -11.726 -6.461 602 H GLY 86 H GLY 86 -13.283 -10.691 -7.534 603 HA2 GLY 86 2HA GLY 86 -13.120 -10.093 -10.369 604 HA3 GLY 86 3HA GLY 86 -14.558 -9.970 -9.366 605 H TRP 87 H TRP 87 -11.948 -8.256 -8.207 606 HA TRP 87 HA TRP 87 -13.937 -6.084 -8.121 607 HB2 TRP 87 2HB TRP 87 -11.298 -6.443 -6.725 608 HB3 TRP 87 3HB TRP 87 -12.043 -4.911 -6.656 609 HD1 TRP 87 1HD TRP 87 -14.570 -5.106 -5.619 610 HE1 TRP 87 1HE TRP 87 -15.428 -6.363 -3.479 611 HE3 TRP 87 3HE TRP 87 -11.416 -8.983 -5.723 612 HZ2 TRP 87 2HZ TRP 87 -14.265 -8.601 -1.718 613 HZ3 TRP 87 3HZ TRP 87 -11.502 -10.734 -3.976 614 HH2 TRP 87 2HH TRP 87 -13.024 -10.577 -2.022 615 HN1 NH2 88 2HN NH2 88 -11.338 -4.698 -10.739 616 HN2 NH2 88 H NH2 88 -11.238 -6.433 -10.286 Start of MODEL 5 1 H1 ACE 1 3HH3 ACE 1 -25.107 -0.973 1.212 2 H2 ACE 1 1HH3 ACE 1 -25.575 -2.621 0.858 3 H3 ACE 1 2HH3 ACE 1 -24.391 -2.403 2.103 4 H ALA 2 H ALA 2 -22.485 -0.780 1.224 5 HA ALA 2 HA ALA 2 -20.688 -0.766 0.217 6 HB1 ALA 2 1HB ALA 2 -21.055 -3.606 -0.634 7 HB2 ALA 2 2HB ALA 2 -19.612 -2.642 -0.611 8 HB3 ALA 2 3HB ALA 2 -20.344 -2.891 0.872 9 H LYS 3 H LYS 3 -23.078 0.148 -1.398 10 HA LYS 3 HA LYS 3 -23.180 -1.014 -3.990 11 HB2 LYS 3 2HB LYS 3 -24.950 0.193 -2.833 12 HB3 LYS 3 3HB LYS 3 -24.098 1.696 -3.174 13 HG2 LYS 3 2HG LYS 3 -25.460 -0.098 -5.166 14 HG3 LYS 3 3HG LYS 3 -26.047 1.355 -4.411 15 HD2 LYS 3 2HD LYS 3 -23.700 1.015 -6.397 16 HD3 LYS 3 3HD LYS 3 -25.244 1.635 -6.873 17 HE2 LYS 3 2HE LYS 3 -23.577 2.996 -4.690 18 HE3 LYS 3 3HE LYS 3 -23.406 3.311 -6.458 19 HZ1 LYS 3 3HZ LYS 3 -25.789 3.694 -4.939 20 HZ2 LYS 3 1HZ LYS 3 -24.888 4.934 -5.601 21 HZ3 LYS 3 2HZ LYS 3 -25.802 3.874 -6.483 22 H ALA 4 H ALA 4 -21.334 1.636 -2.808 23 HA ALA 4 HA ALA 4 -20.216 2.784 -5.263 24 HB1 ALA 4 1HB ALA 4 -19.893 3.260 -2.291 25 HB2 ALA 4 2HB ALA 4 -19.362 4.291 -3.698 26 HB3 ALA 4 3HB ALA 4 -21.071 4.106 -3.369 27 H ALA 5 H ALA 5 -19.424 0.123 -3.451 28 HA ALA 5 HA ALA 5 -16.652 0.199 -3.120 29 HB1 ALA 5 1HB ALA 5 -18.038 -2.363 -3.636 30 HB2 ALA 5 2HB ALA 5 -16.488 -1.875 -2.738 31 HB3 ALA 5 3HB ALA 5 -18.134 -1.369 -2.150 32 H ALA 6 H ALA 6 -18.384 -1.378 -5.693 33 HA ALA 6 HA ALA 6 -16.098 -1.600 -7.380 34 HB1 ALA 6 1HB ALA 6 -17.762 -3.179 -7.697 35 HB2 ALA 6 2HB ALA 6 -19.122 -1.954 -7.714 36 HB3 ALA 6 3HB ALA 6 -17.934 -2.121 -9.077 37 H ALA 7 H ALA 7 -17.309 1.326 -6.671 38 HA ALA 7 HA ALA 7 -15.964 2.207 -9.147 39 HB1 ALA 7 1HB ALA 7 -17.850 3.707 -9.112 40 HB2 ALA 7 2HB ALA 7 -18.041 3.465 -7.382 41 HB3 ALA 7 3HB ALA 7 -16.814 4.572 -7.971 42 H ALA 8 H ALA 8 -16.004 2.303 -5.475 43 HA ALA 8 HA ALA 8 -13.705 3.983 -5.417 44 HB1 ALA 8 1HB ALA 8 -15.312 3.830 -3.702 45 HB2 ALA 8 2HB ALA 8 -14.885 2.111 -3.408 46 HB3 ALA 8 3HB ALA 8 -13.654 3.326 -3.066 47 H ILE 9 H ILE 9 -14.026 0.420 -4.992 48 HA ILE 9 HA ILE 9 -11.315 -0.168 -4.548 49 HB ILE 9 HB ILE 9 -13.832 -1.733 -4.761 50 HG12 ILE 9 2HG1 ILE 9 -13.107 -2.562 -2.597 51 HG13 ILE 9 3HG1 ILE 9 -11.571 -1.846 -2.588 52 HG21 ILE 9 1HG2 ILE 9 -11.101 -2.970 -4.837 53 HG22 ILE 9 2HG2 ILE 9 -12.602 -3.725 -4.490 54 HG23 ILE 9 3HG2 ILE 9 -12.563 -2.972 -6.056 55 HD11 ILE 9 3HD1 ILE 9 -13.127 -0.688 -1.070 56 HD12 ILE 9 1HD1 ILE 9 -12.564 0.402 -2.365 57 HD13 ILE 9 2HD1 ILE 9 -14.156 -0.283 -2.490 58 H LYS 10 H LYS 10 -13.681 -0.250 -7.205 59 HA LYS 10 HA LYS 10 -12.136 -1.815 -9.109 60 HB2 LYS 10 2HB LYS 10 -14.505 -1.279 -9.193 61 HB3 LYS 10 3HB LYS 10 -14.171 0.376 -9.447 62 HG2 LYS 10 2HG LYS 10 -13.137 -0.179 -11.629 63 HG3 LYS 10 3HG LYS 10 -12.953 -1.834 -11.293 64 HD2 LYS 10 2HD LYS 10 -15.656 -1.627 -11.023 65 HD3 LYS 10 3HD LYS 10 -15.394 -0.206 -11.963 66 HE2 LYS 10 2HE LYS 10 -14.555 -1.653 -13.818 67 HE3 LYS 10 3HE LYS 10 -14.661 -3.096 -12.814 68 HZ1 LYS 10 3HZ LYS 10 -16.918 -3.030 -12.764 69 HZ2 LYS 10 1HZ LYS 10 -17.065 -1.643 -13.580 70 HZ3 LYS 10 2HZ LYS 10 -16.390 -2.912 -14.343 71 H ALA 11 H ALA 11 -11.968 1.815 -8.589 72 HA ALA 11 HA ALA 11 -10.122 2.294 -10.547 73 HB1 ALA 11 1HB ALA 11 -9.575 4.339 -9.026 74 HB2 ALA 11 2HB ALA 11 -11.195 4.031 -9.640 75 HB3 ALA 11 3HB ALA 11 -10.857 3.681 -7.959 76 H ILE 12 H ILE 12 -9.461 1.025 -7.123 77 HA ILE 12 HA ILE 12 -6.527 1.071 -7.571 78 HB ILE 12 HB ILE 12 -6.758 0.137 -5.256 79 HG12 ILE 12 2HG1 ILE 12 -9.509 1.352 -5.125 80 HG13 ILE 12 3HG1 ILE 12 -9.077 -0.387 -5.443 81 HG21 ILE 12 1HG2 ILE 12 -5.703 2.202 -5.398 82 HG22 ILE 12 2HG2 ILE 12 -7.200 2.975 -6.060 83 HG23 ILE 12 3HG2 ILE 12 -7.075 2.478 -4.342 84 HD11 ILE 12 3HD1 ILE 12 -7.790 0.860 -3.084 85 HD12 ILE 12 1HD1 ILE 12 -9.525 0.320 -3.050 86 HD13 ILE 12 2HD1 ILE 12 -8.238 -0.830 -3.458 87 H ALA 13 H ALA 13 -9.180 -1.380 -7.432 88 HA ALA 13 HA ALA 13 -7.548 -3.431 -7.073 89 HB1 ALA 13 1HB ALA 13 -10.027 -3.147 -8.768 90 HB2 ALA 13 2HB ALA 13 -9.461 -4.737 -8.077 91 HB3 ALA 13 3HB ALA 13 -9.989 -3.465 -7.028 92 H ALA 14 H ALA 14 -8.426 -2.073 -10.277 93 HA ALA 14 HA ALA 14 -6.985 -3.733 -11.956 94 HB1 ALA 14 1HB ALA 14 -7.379 -0.734 -12.172 95 HB2 ALA 14 2HB ALA 14 -6.850 -1.900 -13.478 96 HB3 ALA 14 3HB ALA 14 -8.440 -2.084 -12.720 97 H ILE 15 H ILE 15 -5.710 -0.979 -9.960 98 HA ILE 15 HA ILE 15 -3.245 -1.129 -11.302 99 HB ILE 15 HB ILE 15 -4.388 0.452 -9.079 100 HG12 ILE 15 2HG1 ILE 15 -3.523 2.387 -10.499 101 HG13 ILE 15 3HG1 ILE 15 -3.034 1.319 -11.781 102 HG21 ILE 15 1HG2 ILE 15 -2.484 1.612 -8.479 103 HG22 ILE 15 2HG2 ILE 15 -2.078 -0.116 -8.476 104 HG23 ILE 15 3HG2 ILE 15 -1.466 0.955 -9.761 105 HD11 ILE 15 3HD1 ILE 15 -5.911 1.610 -10.972 106 HD12 ILE 15 1HD1 ILE 15 -5.166 2.392 -12.226 107 HD13 ILE 15 2HD1 ILE 15 -5.336 0.605 -12.269 108 H ILE 16 H ILE 16 -4.654 -2.043 -8.082 109 HA ILE 16 HA ILE 16 -2.470 -3.074 -7.049 110 HB ILE 16 HB ILE 16 -5.344 -3.343 -6.461 111 HG12 ILE 16 2HG1 ILE 16 -2.872 -1.995 -5.281 112 HG13 ILE 16 3HG1 ILE 16 -4.176 -1.189 -6.141 113 HG21 ILE 16 1HG2 ILE 16 -5.158 -4.252 -4.402 114 HG22 ILE 16 2HG2 ILE 16 -4.348 -5.395 -5.289 115 HG23 ILE 16 3HG2 ILE 16 -3.325 -4.247 -4.381 116 HD11 ILE 16 3HD1 ILE 16 -4.304 -2.341 -3.407 117 HD12 ILE 16 1HD1 ILE 16 -4.418 -0.563 -3.796 118 HD13 ILE 16 2HD1 ILE 16 -5.695 -1.586 -4.250 119 H LYS 17 H LYS 17 -4.376 -4.525 -9.192 120 HA LYS 17 HA LYS 17 -3.378 -7.360 -9.181 121 HB2 LYS 17 2HB LYS 17 -5.645 -6.690 -10.071 122 HB3 LYS 17 3HB LYS 17 -4.818 -5.686 -11.306 123 HG2 LYS 17 2HG LYS 17 -3.765 -7.397 -12.371 124 HG3 LYS 17 3HG LYS 17 -4.175 -8.472 -11.033 125 HD2 LYS 17 2HD LYS 17 -6.102 -7.241 -13.077 126 HD3 LYS 17 3HD LYS 17 -5.504 -8.851 -13.265 127 HE2 LYS 17 2HE LYS 17 -6.719 -9.628 -11.310 128 HE3 LYS 17 3HE LYS 17 -7.074 -8.001 -10.799 129 HZ1 LYS 17 3HZ LYS 17 -8.919 -8.933 -11.991 130 HZ2 LYS 17 1HZ LYS 17 -8.351 -7.706 -12.822 131 HZ3 LYS 17 2HZ LYS 17 -8.005 -9.354 -13.260 132 H ALA 18 H ALA 18 -2.517 -4.287 -10.988 133 HA ALA 18 HA ALA 18 -0.759 -5.915 -12.585 134 HB1 ALA 18 1HB ALA 18 -0.716 -2.930 -12.396 135 HB2 ALA 18 2HB ALA 18 -0.335 -4.045 -13.861 136 HB3 ALA 18 3HB ALA 18 -1.920 -3.703 -13.434 137 H GLY 19 H GLY 19 -0.685 -3.761 -9.800 138 HA2 GLY 19 2HA GLY 19 2.175 -3.698 -9.446 139 HA3 GLY 19 3HA GLY 19 0.996 -3.304 -8.195 140 H GLY 20 H GLY 20 2.550 -4.228 -6.806 141 HA2 GLY 20 2HA GLY 20 2.919 -7.150 -6.718 142 HA3 GLY 20 3HA GLY 20 4.083 -5.933 -6.217 143 H TRP 21 H TRP 21 0.732 -5.515 -5.248 144 HA TRP 21 HA TRP 21 1.575 -4.955 -2.516 145 HB2 TRP 21 2HB TRP 21 -0.974 -4.715 -4.056 146 HB3 TRP 21 3HB TRP 21 -1.012 -4.774 -2.312 147 HD1 TRP 21 1HD TRP 21 0.437 -2.753 -1.063 148 HE1 TRP 21 1HE TRP 21 0.500 -0.287 -1.611 149 HE3 TRP 21 3HE TRP 21 -0.640 -3.163 -5.961 150 HZ2 TRP 21 2HZ TRP 21 0.374 1.270 -4.014 151 HZ3 TRP 21 3HZ TRP 21 -0.606 -1.098 -7.478 152 HH2 TRP 21 2HH TRP 21 0.048 1.048 -6.558 153 HN1 NH2 22 2HN NH2 22 0.345 -8.749 -2.476 154 HN2 NH2 22 H NH2 22 -0.071 -7.768 -3.826 155 H1 ACE 23 3HH3 ACE 23 9.495 1.962 1.673 156 H2 ACE 23 1HH3 ACE 23 8.917 2.136 3.344 157 H3 ACE 23 2HH3 ACE 23 9.421 0.530 2.736 158 H ALA 24 H ALA 24 6.913 3.109 2.229 159 HA ALA 24 HA ALA 24 5.029 1.053 1.166 160 HB1 ALA 24 1HB ALA 24 4.782 3.174 3.351 161 HB2 ALA 24 2HB ALA 24 3.584 2.001 2.720 162 HB3 ALA 24 3HB ALA 24 4.987 1.451 3.738 163 H LYS 25 H LYS 25 6.493 3.471 -0.067 164 HA LYS 25 HA LYS 25 4.748 5.680 -0.016 165 HB2 LYS 25 2HB LYS 25 7.184 5.458 -0.735 166 HB3 LYS 25 3HB LYS 25 6.639 4.736 -2.240 167 HG2 LYS 25 2HG LYS 25 5.600 6.834 -2.943 168 HG3 LYS 25 3HG LYS 25 6.136 7.633 -1.420 169 HD2 LYS 25 2HD LYS 25 8.403 7.139 -1.757 170 HD3 LYS 25 3HD LYS 25 8.111 6.653 -3.397 171 HE2 LYS 25 2HE LYS 25 6.957 8.907 -3.760 172 HE3 LYS 25 3HE LYS 25 7.645 9.395 -2.211 173 HZ1 LYS 25 3HZ LYS 25 9.315 8.398 -4.392 174 HZ2 LYS 25 1HZ LYS 25 8.985 10.003 -4.039 175 HZ3 LYS 25 2HZ LYS 25 9.826 9.006 -3.023 176 H ALA 26 H ALA 26 4.730 3.098 -2.380 177 HA ALA 26 HA ALA 26 2.883 4.342 -4.223 178 HB1 ALA 26 1HB ALA 26 4.437 2.417 -4.678 179 HB2 ALA 26 2HB ALA 26 3.394 1.328 -3.721 180 HB3 ALA 26 3HB ALA 26 2.731 2.086 -5.157 181 H ALA 27 H ALA 27 2.649 2.173 -1.426 182 HA ALA 27 HA ALA 27 -0.085 1.799 -1.598 183 HB1 ALA 27 1HB ALA 27 1.553 1.555 0.939 184 HB2 ALA 27 2HB ALA 27 -0.010 0.695 0.628 185 HB3 ALA 27 3HB ALA 27 1.447 0.260 -0.248 186 H ALA 28 H ALA 28 1.584 3.842 0.757 187 HA ALA 28 HA ALA 28 -0.609 5.488 1.212 188 HB1 ALA 28 1HB ALA 28 0.557 6.909 2.496 189 HB2 ALA 28 2HB ALA 28 1.511 5.584 2.657 190 HB3 ALA 28 3HB ALA 28 2.037 6.889 1.416 191 H ALA 29 H ALA 29 0.091 5.340 -1.772 192 HA ALA 29 HA ALA 29 -1.091 8.028 -2.291 193 HB1 ALA 29 1HB ALA 29 -0.746 7.361 -4.593 194 HB2 ALA 29 2HB ALA 29 0.643 8.024 -3.765 195 HB3 ALA 29 3HB ALA 29 0.654 6.320 -3.912 196 H ALA 30 H ALA 30 -1.178 4.779 -3.615 197 HA ALA 30 HA ALA 30 -3.752 4.651 -4.248 198 HB1 ALA 30 1HB ALA 30 -2.076 2.928 -4.747 199 HB2 ALA 30 2HB ALA 30 -2.055 2.370 -3.105 200 HB3 ALA 30 3HB ALA 30 -3.551 2.128 -4.108 201 H ILE 31 H ILE 31 -2.928 3.347 -1.170 202 HA ILE 31 HA ILE 31 -5.731 3.051 -0.180 203 HB ILE 31 HB ILE 31 -2.830 2.736 0.842 204 HG12 ILE 31 2HG1 ILE 31 -3.779 0.380 1.332 205 HG13 ILE 31 3HG1 ILE 31 -5.147 0.884 0.408 206 HG21 ILE 31 1HG2 ILE 31 -3.660 1.798 2.949 207 HG22 ILE 31 2HG2 ILE 31 -3.868 3.608 2.742 208 HG23 ILE 31 3HG2 ILE 31 -5.236 2.550 2.569 209 HD11 ILE 31 3HD1 ILE 31 -3.744 0.947 -1.606 210 HD12 ILE 31 1HD1 ILE 31 -2.287 1.050 -0.762 211 HD13 ILE 31 2HD1 ILE 31 -3.109 -0.523 -0.781 212 H LYS 32 H LYS 32 -3.204 5.533 -0.002 213 HA LYS 32 HA LYS 32 -4.444 7.006 2.219 214 HB2 LYS 32 2HB LYS 32 -2.176 7.362 1.593 215 HB3 LYS 32 3HB LYS 32 -2.699 7.902 0.019 216 HG2 LYS 32 2HG LYS 32 -4.029 9.732 1.154 217 HG3 LYS 32 3HG LYS 32 -3.545 9.154 2.731 218 HD2 LYS 32 2HD LYS 32 -2.114 10.891 2.418 219 HD3 LYS 32 3HD LYS 32 -1.107 9.552 1.994 220 HE2 LYS 32 2HE LYS 32 -1.374 10.095 -0.417 221 HE3 LYS 32 3HE LYS 32 -2.513 11.353 -0.060 222 HZ1 LYS 32 3HZ LYS 32 -0.332 12.261 -0.181 223 HZ2 LYS 32 1HZ LYS 32 -0.770 12.410 1.334 224 HZ3 LYS 32 2HZ LYS 32 0.347 11.251 0.871 225 H ALA 33 H ALA 33 -4.833 7.026 -1.357 226 HA ALA 33 HA ALA 33 -6.665 9.105 -1.321 227 HB1 ALA 33 1HB ALA 33 -6.513 6.825 -3.354 228 HB2 ALA 33 2HB ALA 33 -7.701 8.243 -3.447 229 HB3 ALA 33 3HB ALA 33 -5.894 8.396 -3.415 230 H ILE 34 H ILE 34 -7.531 5.551 -1.600 231 HA ILE 34 HA ILE 34 -10.242 5.970 -1.159 232 HB ILE 34 HB ILE 34 -10.153 3.551 -0.496 233 HG12 ILE 34 2HG1 ILE 34 -7.833 3.121 -2.272 234 HG13 ILE 34 3HG1 ILE 34 -7.413 3.785 -0.709 235 HG21 ILE 34 1HG2 ILE 34 -11.066 4.362 -2.682 236 HG22 ILE 34 2HG2 ILE 34 -9.445 4.651 -3.249 237 HG23 ILE 34 3HG2 ILE 34 -10.171 2.930 -3.020 238 HD11 ILE 34 3HD1 ILE 34 -7.266 1.339 -0.849 239 HD12 ILE 34 1HD1 ILE 34 -8.231 1.952 0.470 240 HD13 ILE 34 2HD1 ILE 34 -9.107 1.273 -0.892 241 H ALA 35 H ALA 35 -7.830 5.070 1.350 242 HA ALA 35 HA ALA 35 -9.541 4.237 3.323 243 HB1 ALA 35 1HB ALA 35 -6.961 5.667 3.575 244 HB2 ALA 35 2HB ALA 35 -7.592 4.615 4.839 245 HB3 ALA 35 3HB ALA 35 -7.159 3.911 3.283 246 H ALA 36 H ALA 36 -8.617 7.702 2.738 247 HA ALA 36 HA ALA 36 -10.239 8.766 4.735 248 HB1 ALA 36 1HB ALA 36 -9.500 9.909 1.919 249 HB2 ALA 36 2HB ALA 36 -10.040 10.866 3.286 250 HB3 ALA 36 3HB ALA 36 -8.533 10.126 3.358 251 H ILE 37 H ILE 37 -11.163 8.304 1.306 252 HA ILE 37 HA ILE 37 -13.857 9.082 1.545 253 HB ILE 37 HB ILE 37 -12.347 7.514 -0.444 254 HG12 ILE 37 2HG1 ILE 37 -13.234 9.297 -1.864 255 HG13 ILE 37 3HG1 ILE 37 -14.065 10.021 -0.538 256 HG21 ILE 37 1HG2 ILE 37 -13.933 7.006 -1.715 257 HG22 ILE 37 2HG2 ILE 37 -14.517 6.515 -0.148 258 HG23 ILE 37 3HG2 ILE 37 -15.295 7.964 -0.823 259 HD11 ILE 37 3HD1 ILE 37 -11.716 10.470 0.525 260 HD12 ILE 37 1HD1 ILE 37 -11.058 9.715 -0.893 261 HD13 ILE 37 2HD1 ILE 37 -12.030 11.237 -1.060 262 H ILE 38 H ILE 38 -12.412 6.019 1.961 263 HA ILE 38 HA ILE 38 -14.664 4.471 2.553 264 HB ILE 38 HB ILE 38 -11.809 4.227 3.134 265 HG12 ILE 38 2HG1 ILE 38 -13.985 2.678 1.676 266 HG13 ILE 38 3HG1 ILE 38 -13.031 3.827 0.845 267 HG21 ILE 38 1HG2 ILE 38 -14.082 2.548 4.217 268 HG22 ILE 38 2HG2 ILE 38 -12.523 1.845 3.956 269 HG23 ILE 38 3HG2 ILE 38 -12.629 3.087 5.169 270 HD11 ILE 38 3HD1 ILE 38 -11.017 2.273 1.623 271 HD12 ILE 38 1HD1 ILE 38 -12.475 1.096 1.661 272 HD13 ILE 38 2HD1 ILE 38 -11.992 1.893 0.194 273 H LYS 39 H LYS 39 -12.640 6.325 4.785 274 HA LYS 39 HA LYS 39 -14.387 5.632 7.062 275 HB2 LYS 39 2HB LYS 39 -11.948 6.215 7.310 276 HB3 LYS 39 3HB LYS 39 -12.486 7.902 7.012 277 HG2 LYS 39 2HG LYS 39 -13.716 8.026 8.995 278 HG3 LYS 39 3HG LYS 39 -13.638 6.283 9.195 279 HD2 LYS 39 2HD LYS 39 -11.130 6.578 9.592 280 HD3 LYS 39 3HD LYS 39 -11.430 8.329 9.472 281 HE2 LYS 39 2HE LYS 39 -12.057 6.477 11.701 282 HE3 LYS 39 3HE LYS 39 -11.090 7.912 11.694 283 HZ1 LYS 39 3HZ LYS 39 -13.306 8.311 12.841 284 HZ2 LYS 39 1HZ LYS 39 -13.304 9.116 11.446 285 HZ3 LYS 39 2HZ LYS 39 -14.055 7.701 11.679 286 H ALA 40 H ALA 40 -14.764 8.041 4.622 287 HA ALA 40 HA ALA 40 -16.811 9.435 6.199 288 HB1 ALA 40 1HB ALA 40 -15.957 9.800 3.296 289 HB2 ALA 40 2HB ALA 40 -17.190 10.699 4.055 290 HB3 ALA 40 3HB ALA 40 -15.494 10.826 4.669 291 H GLY 41 H GLY 41 -16.606 6.818 3.979 292 HA2 GLY 41 2HA GLY 41 -19.486 6.785 3.286 293 HA3 GLY 41 3HA GLY 41 -18.102 5.780 2.671 294 H GLY 42 H GLY 42 -19.921 4.246 2.971 295 HA2 GLY 42 2HA GLY 42 -20.105 3.388 5.830 296 HA3 GLY 42 3HA GLY 42 -21.207 2.965 4.453 297 H TRP 43 H TRP 43 -17.966 2.262 3.830 298 HA TRP 43 HA TRP 43 -18.499 -0.492 3.452 299 HB2 TRP 43 2HB TRP 43 -15.987 1.205 3.594 300 HB3 TRP 43 3HB TRP 43 -15.948 -0.523 3.236 301 HD1 TRP 43 1HD TRP 43 -17.516 -1.258 1.119 302 HE1 TRP 43 1HE TRP 43 -17.637 -0.242 -1.268 303 HE3 TRP 43 3HE TRP 43 -16.237 3.406 2.315 304 HZ2 TRP 43 2HZ TRP 43 -17.317 2.395 -2.414 305 HZ3 TRP 43 3HZ TRP 43 -16.111 5.209 0.509 306 HH2 TRP 43 2HH TRP 43 -16.862 4.734 -1.757 307 HN1 NH2 44 2HN NH2 44 -17.439 -0.139 7.297 308 HN2 NH2 44 H NH2 44 -17.396 1.358 6.311 309 H1 ACE 45 3HH3 ACE 45 -25.744 -7.605 -3.322 310 H2 ACE 45 1HH3 ACE 45 -25.181 -7.112 -4.926 311 H3 ACE 45 2HH3 ACE 45 -24.969 -8.824 -4.309 312 H ALA 46 H ALA 46 -22.642 -7.358 -4.940 313 HA ALA 46 HA ALA 46 -20.701 -6.904 -4.296 314 HB1 ALA 46 1HB ALA 46 -20.374 -4.954 -2.759 315 HB2 ALA 46 2HB ALA 46 -21.494 -4.714 -4.033 316 HB3 ALA 46 3HB ALA 46 -22.105 -4.943 -2.388 317 H LYS 47 H LYS 47 -21.781 -9.259 -3.098 318 HA LYS 47 HA LYS 47 -21.394 -9.417 -0.354 319 HB2 LYS 47 2HB LYS 47 -22.805 -10.807 -2.101 320 HB3 LYS 47 3HB LYS 47 -21.150 -11.506 -2.423 321 HG2 LYS 47 2HG LYS 47 -20.929 -12.277 -0.139 322 HG3 LYS 47 3HG LYS 47 -22.449 -11.454 0.290 323 HD2 LYS 47 2HD LYS 47 -23.679 -12.954 -1.281 324 HD3 LYS 47 3HD LYS 47 -22.166 -13.773 -1.591 325 HE2 LYS 47 2HE LYS 47 -22.116 -14.491 0.829 326 HE3 LYS 47 3HE LYS 47 -23.639 -13.597 1.122 327 HZ1 LYS 47 3HZ LYS 47 -23.929 -15.887 0.856 328 HZ2 LYS 47 1HZ LYS 47 -24.845 -14.877 -0.172 329 HZ3 LYS 47 2HZ LYS 47 -23.614 -15.763 -0.746 330 H ALA 48 H ALA 48 -18.933 -9.850 -2.881 331 HA ALA 48 HA ALA 48 -17.037 -11.342 -1.138 332 HB1 ALA 48 1HB ALA 48 -16.494 -10.333 -3.987 333 HB2 ALA 48 2HB ALA 48 -15.755 -11.461 -2.888 334 HB3 ALA 48 3HB ALA 48 -17.375 -11.830 -3.497 335 H ALA 49 H ALA 49 -17.396 -8.185 -2.758 336 HA ALA 49 HA ALA 49 -15.198 -6.710 -1.610 337 HB1 ALA 49 1HB ALA 49 -16.554 -4.768 -2.083 338 HB2 ALA 49 2HB ALA 49 -16.573 -5.741 -3.521 339 HB3 ALA 49 3HB ALA 49 -17.964 -5.870 -2.439 340 H ALA 50 H ALA 50 -18.533 -6.555 -0.453 341 HA ALA 50 HA ALA 50 -17.774 -5.636 2.162 342 HB1 ALA 50 1HB ALA 50 -19.870 -5.091 1.266 343 HB2 ALA 50 2HB ALA 50 -20.329 -6.800 1.034 344 HB3 ALA 50 3HB ALA 50 -20.222 -6.127 2.648 345 H ALA 51 H ALA 51 -16.386 -8.070 1.448 346 HA ALA 51 HA ALA 51 -16.422 -9.082 4.133 347 HB1 ALA 51 1HB ALA 51 -16.312 -10.871 1.549 348 HB2 ALA 51 2HB ALA 51 -15.465 -11.350 2.943 349 HB3 ALA 51 3HB ALA 51 -17.278 -11.108 3.026 350 H ALA 52 H ALA 52 -14.461 -9.233 0.951 351 HA ALA 52 HA ALA 52 -12.197 -9.366 2.228 352 HB1 ALA 52 1HB ALA 52 -11.246 -8.121 0.042 353 HB2 ALA 52 2HB ALA 52 -12.219 -9.597 -0.044 354 HB3 ALA 52 3HB ALA 52 -13.012 -8.010 -0.311 355 H ILE 53 H ILE 53 -13.910 -6.534 1.389 356 HA ILE 53 HA ILE 53 -12.081 -4.524 2.658 357 HB ILE 53 HB ILE 53 -14.638 -4.330 1.111 358 HG12 ILE 53 2HG1 ILE 53 -13.172 -2.784 -0.267 359 HG13 ILE 53 3HG1 ILE 53 -11.830 -3.504 0.794 360 HG21 ILE 53 1HG2 ILE 53 -14.897 -2.644 2.815 361 HG22 ILE 53 2HG2 ILE 53 -13.159 -2.364 2.758 362 HG23 ILE 53 3HG2 ILE 53 -14.179 -1.737 1.438 363 HD11 ILE 53 3HD1 ILE 53 -13.409 -5.394 -0.719 364 HD12 ILE 53 1HD1 ILE 53 -11.998 -4.514 -1.413 365 HD13 ILE 53 2HD1 ILE 53 -11.812 -5.596 -0.073 366 H LYS 54 H LYS 54 -15.393 -5.816 3.325 367 HA LYS 54 HA LYS 54 -15.853 -4.023 5.483 368 HB2 LYS 54 2HB LYS 54 -17.687 -5.218 4.577 369 HB3 LYS 54 3HB LYS 54 -17.008 -6.759 5.151 370 HG2 LYS 54 2HG LYS 54 -17.292 -6.278 7.383 371 HG3 LYS 54 3HG LYS 54 -17.639 -4.588 7.150 372 HD2 LYS 54 2HD LYS 54 -19.446 -6.844 6.346 373 HD3 LYS 54 3HD LYS 54 -19.665 -5.871 7.762 374 HE2 LYS 54 2HE LYS 54 -20.056 -3.870 6.371 375 HE3 LYS 54 3HE LYS 54 -19.745 -4.782 4.914 376 HZ1 LYS 54 3HZ LYS 54 -21.883 -5.353 6.858 377 HZ2 LYS 54 1HZ LYS 54 -22.177 -4.767 5.344 378 HZ3 LYS 54 2HZ LYS 54 -21.529 -6.247 5.569 379 H ALA 55 H ALA 55 -14.095 -6.915 5.525 380 HA ALA 55 HA ALA 55 -13.427 -7.217 8.341 381 HB1 ALA 55 1HB ALA 55 -11.528 -8.579 7.590 382 HB2 ALA 55 2HB ALA 55 -12.979 -9.053 6.609 383 HB3 ALA 55 3HB ALA 55 -11.745 -7.938 5.938 384 H ILE 56 H ILE 56 -11.479 -5.935 5.863 385 HA ILE 56 HA ILE 56 -9.424 -4.859 7.617 386 HB ILE 56 HB ILE 56 -8.739 -3.340 5.776 387 HG12 ILE 56 2HG1 ILE 56 -10.418 -5.032 4.058 388 HG13 ILE 56 3HG1 ILE 56 -10.758 -3.324 4.410 389 HG21 ILE 56 1HG2 ILE 56 -8.509 -6.314 5.277 390 HG22 ILE 56 2HG2 ILE 56 -7.375 -5.163 4.878 391 HG23 ILE 56 3HG2 ILE 56 -7.581 -5.383 6.553 392 HD11 ILE 56 3HD1 ILE 56 -9.352 -4.010 2.309 393 HD12 ILE 56 1HD1 ILE 56 -9.346 -2.440 3.109 394 HD13 ILE 56 2HD1 ILE 56 -8.072 -3.704 3.409 395 H ALA 57 H ALA 57 -12.263 -3.275 6.130 396 HA ALA 57 HA ALA 57 -11.860 -0.589 6.559 397 HB1 ALA 57 1HB ALA 57 -13.596 -1.400 5.192 398 HB2 ALA 57 2HB ALA 57 -14.418 -2.219 6.472 399 HB3 ALA 57 3HB ALA 57 -14.392 -0.503 6.379 400 H ALA 58 H ALA 58 -13.006 -2.841 9.167 401 HA ALA 58 HA ALA 58 -13.306 -0.670 10.918 402 HB1 ALA 58 1HB ALA 58 -14.475 -2.846 11.242 403 HB2 ALA 58 2HB ALA 58 -12.933 -3.650 11.567 404 HB3 ALA 58 3HB ALA 58 -13.568 -2.423 12.697 405 H ILE 59 H ILE 59 -10.523 -2.725 10.254 406 HA ILE 59 HA ILE 59 -9.042 -1.720 12.555 407 HB ILE 59 HB ILE 59 -8.372 -3.345 10.106 408 HG12 ILE 59 2HG1 ILE 59 -7.565 -5.076 11.674 409 HG13 ILE 59 3HG1 ILE 59 -8.357 -4.121 12.940 410 HG21 ILE 59 1HG2 ILE 59 -6.125 -3.716 10.518 411 HG22 ILE 59 2HG2 ILE 59 -6.300 -2.016 10.399 412 HG23 ILE 59 3HG2 ILE 59 -6.203 -2.916 12.061 413 HD11 ILE 59 3HD1 ILE 59 -9.865 -5.975 12.007 414 HD12 ILE 59 1HD1 ILE 59 -10.578 -4.445 11.941 415 HD13 ILE 59 2HD1 ILE 59 -9.866 -5.172 10.503 416 H ILE 60 H ILE 60 -9.168 -1.246 9.139 417 HA ILE 60 HA ILE 60 -7.233 0.650 8.947 418 HB ILE 60 HB ILE 60 -9.776 0.220 7.291 419 HG12 ILE 60 2HG1 ILE 60 -6.793 -0.298 7.132 420 HG13 ILE 60 3HG1 ILE 60 -8.123 -1.473 7.109 421 HG21 ILE 60 1HG2 ILE 60 -7.800 2.288 6.557 422 HG22 ILE 60 2HG2 ILE 60 -9.002 1.527 5.491 423 HG23 ILE 60 3HG2 ILE 60 -9.572 2.463 6.815 424 HD11 ILE 60 3HD1 ILE 60 -7.361 0.264 4.857 425 HD12 ILE 60 1HD1 ILE 60 -6.865 -1.441 4.980 426 HD13 ILE 60 2HD1 ILE 60 -8.609 -0.960 4.795 427 H LYS 61 H LYS 61 -10.590 1.089 9.861 428 HA LYS 61 HA LYS 61 -10.889 3.932 9.900 429 HB2 LYS 61 2HB LYS 61 -12.625 2.080 10.320 430 HB3 LYS 61 3HB LYS 61 -11.830 1.773 11.855 431 HG2 LYS 61 2HG LYS 61 -12.285 4.041 12.608 432 HG3 LYS 61 3HG LYS 61 -12.972 4.467 11.044 433 HD2 LYS 61 2HD LYS 61 -14.972 3.310 11.426 434 HD3 LYS 61 3HD LYS 61 -14.210 2.423 12.795 435 HE2 LYS 61 2HE LYS 61 -14.029 4.524 14.076 436 HE3 LYS 61 3HE LYS 61 -14.893 5.307 12.766 437 HZ1 LYS 61 3HZ LYS 61 -16.329 4.536 14.642 438 HZ2 LYS 61 1HZ LYS 61 -16.773 3.815 13.264 439 HZ3 LYS 61 2HZ LYS 61 -15.818 2.944 14.248 440 H ALA 62 H ALA 62 -9.849 1.851 12.669 441 HA ALA 62 HA ALA 62 -8.708 4.077 14.052 442 HB1 ALA 62 1HB ALA 62 -9.594 2.030 15.128 443 HB2 ALA 62 2HB ALA 62 -8.304 1.068 14.396 444 HB3 ALA 62 3HB ALA 62 -8.016 2.406 15.608 445 H GLY 63 H GLY 63 -7.519 2.671 11.454 446 HA2 GLY 63 2HA GLY 63 -4.810 1.891 12.143 447 HA3 GLY 63 3HA GLY 63 -5.790 1.598 10.678 448 H GLY 64 H GLY 64 -5.633 4.972 11.229 449 HA2 GLY 64 2HA GLY 64 -4.571 6.699 10.195 450 HA3 GLY 64 3HA GLY 64 -3.170 5.752 10.698 451 H TRP 65 H TRP 65 -5.148 4.432 8.085 452 HA TRP 65 HA TRP 65 -2.975 4.737 6.231 453 HB2 TRP 65 2HB TRP 65 -5.511 3.199 6.439 454 HB3 TRP 65 3HB TRP 65 -4.850 3.428 4.855 455 HD1 TRP 65 1HD TRP 65 -2.228 2.762 4.628 456 HE1 TRP 65 1HE TRP 65 -1.214 0.517 5.325 457 HE3 TRP 65 3HE TRP 65 -5.393 1.597 8.471 458 HZ2 TRP 65 2HZ TRP 65 -1.479 -1.337 7.695 459 HZ3 TRP 65 3HZ TRP 65 -5.047 -0.307 9.890 460 HH2 TRP 65 2HH TRP 65 -2.985 -1.732 9.589 461 HN1 NH2 66 2HN NH2 66 -6.108 7.305 5.354 462 HN2 NH2 66 H NH2 66 -6.051 6.462 6.882 463 H1 ACE 67 3HH3 ACE 67 4.734 4.769 10.185 464 H2 ACE 67 1HH3 ACE 67 4.209 6.163 9.367 465 H3 ACE 67 2HH3 ACE 67 3.439 5.678 10.942 466 H ALA 68 H ALA 68 4.489 3.973 8.337 467 HA ALA 68 HA ALA 68 1.939 2.717 7.442 468 HB1 ALA 68 1HB ALA 68 4.398 3.751 5.968 469 HB2 ALA 68 2HB ALA 68 3.190 2.871 5.055 470 HB3 ALA 68 3HB ALA 68 2.680 4.280 5.710 471 H LYS 69 H LYS 69 4.574 1.795 8.972 472 HA LYS 69 HA LYS 69 5.649 -0.522 7.852 473 HB2 LYS 69 2HB LYS 69 5.227 0.678 10.628 474 HB3 LYS 69 3HB LYS 69 5.624 -1.054 10.548 475 HG2 LYS 69 2HG LYS 69 7.231 1.037 9.089 476 HG3 LYS 69 3HG LYS 69 7.627 0.576 10.709 477 HD2 LYS 69 2HD LYS 69 7.692 -1.129 8.194 478 HD3 LYS 69 3HD LYS 69 9.032 -0.594 9.224 479 HE2 LYS 69 2HE LYS 69 6.954 -2.690 9.970 480 HE3 LYS 69 3HE LYS 69 8.638 -2.964 9.520 481 HZ1 LYS 69 3HZ LYS 69 9.074 -1.272 11.408 482 HZ2 LYS 69 1HZ LYS 69 7.613 -1.666 11.952 483 HZ3 LYS 69 2HZ LYS 69 8.718 -2.890 11.721 484 H ALA 70 H ALA 70 2.402 -0.418 8.620 485 HA ALA 70 HA ALA 70 2.391 -3.384 8.506 486 HB1 ALA 70 1HB ALA 70 0.427 -3.407 9.960 487 HB2 ALA 70 2HB ALA 70 1.797 -2.728 10.885 488 HB3 ALA 70 3HB ALA 70 0.523 -1.710 10.222 489 H ALA 71 H ALA 71 1.609 -0.939 6.904 490 HA ALA 71 HA ALA 71 -0.737 -1.492 5.310 491 HB1 ALA 71 1HB ALA 71 0.245 -0.282 3.617 492 HB2 ALA 71 2HB ALA 71 0.828 0.607 5.036 493 HB3 ALA 71 3HB ALA 71 1.939 -0.397 4.275 494 H ALA 72 H ALA 72 2.551 -2.793 4.775 495 HA ALA 72 HA ALA 72 1.428 -4.776 2.920 496 HB1 ALA 72 1HB ALA 72 3.501 -3.831 2.529 497 HB2 ALA 72 2HB ALA 72 4.220 -4.675 4.003 498 HB3 ALA 72 3HB ALA 72 3.553 -5.548 2.590 499 H ALA 73 H ALA 73 0.577 -4.718 5.749 500 HA ALA 73 HA ALA 73 0.868 -7.643 6.236 501 HB1 ALA 73 1HB ALA 73 0.623 -7.440 8.546 502 HB2 ALA 73 2HB ALA 73 2.001 -6.369 8.122 503 HB3 ALA 73 3HB ALA 73 0.329 -5.695 8.415 504 H ALA 74 H ALA 74 -1.418 -4.718 6.748 505 HA ALA 74 HA ALA 74 -3.717 -6.426 6.735 506 HB1 ALA 74 1HB ALA 74 -3.224 -3.539 6.103 507 HB2 ALA 74 2HB ALA 74 -4.833 -4.265 6.572 508 HB3 ALA 74 3HB ALA 74 -3.491 -4.146 7.737 509 H ILE 75 H ILE 75 -2.075 -4.714 4.191 510 HA ILE 75 HA ILE 75 -4.092 -5.216 2.156 511 HB ILE 75 HB ILE 75 -1.467 -3.686 2.174 512 HG12 ILE 75 2HG1 ILE 75 -2.937 -1.922 1.426 513 HG13 ILE 75 3HG1 ILE 75 -4.309 -3.018 1.341 514 HG21 ILE 75 1HG2 ILE 75 -1.635 -2.936 -0.001 515 HG22 ILE 75 2HG2 ILE 75 -1.340 -4.511 -0.056 516 HG23 ILE 75 3HG2 ILE 75 -3.025 -3.986 -0.435 517 HD11 ILE 75 3HD1 ILE 75 -2.925 -2.051 3.757 518 HD12 ILE 75 1HD1 ILE 75 -4.454 -1.506 3.252 519 HD13 ILE 75 2HD1 ILE 75 -4.381 -3.167 3.865 520 H LYS 76 H LYS 76 -0.657 -6.306 2.629 521 HA LYS 76 HA LYS 76 -0.336 -8.201 0.679 522 HB2 LYS 76 2HB LYS 76 1.128 -7.451 2.539 523 HB3 LYS 76 3HB LYS 76 0.351 -8.421 3.663 524 HG2 LYS 76 2HG LYS 76 2.268 -9.585 3.099 525 HG3 LYS 76 3HG LYS 76 1.125 -10.409 2.094 526 HD2 LYS 76 2HD LYS 76 3.283 -10.093 1.002 527 HD3 LYS 76 3HD LYS 76 2.007 -9.283 0.121 528 HE2 LYS 76 2HE LYS 76 2.707 -7.105 1.044 529 HE3 LYS 76 3HE LYS 76 3.833 -7.882 2.114 530 HZ1 LYS 76 3HZ LYS 76 4.963 -8.708 0.079 531 HZ2 LYS 76 1HZ LYS 76 3.965 -7.787 -0.900 532 HZ3 LYS 76 2HZ LYS 76 4.936 -7.079 0.127 533 H ALA 77 H ALA 77 -2.363 -8.694 3.593 534 HA ALA 77 HA ALA 77 -3.106 -11.336 2.810 535 HB1 ALA 77 1HB ALA 77 -4.696 -9.265 4.354 536 HB2 ALA 77 2HB ALA 77 -5.002 -11.057 4.096 537 HB3 ALA 77 3HB ALA 77 -3.542 -10.559 4.934 538 H ILE 78 H ILE 78 -5.103 -8.609 2.423 539 HA ILE 78 HA ILE 78 -6.972 -9.714 0.715 540 HB ILE 78 HB ILE 78 -7.683 -7.301 0.226 541 HG12 ILE 78 2HG1 ILE 78 -7.158 -6.170 2.661 542 HG13 ILE 78 3HG1 ILE 78 -5.533 -6.667 2.206 543 HG21 ILE 78 1HG2 ILE 78 -7.849 -8.331 3.024 544 HG22 ILE 78 2HG2 ILE 78 -8.985 -7.264 2.165 545 HG23 ILE 78 3HG2 ILE 78 -8.819 -8.961 1.664 546 HD11 ILE 78 3HD1 ILE 78 -7.176 -5.139 0.204 547 HD12 ILE 78 1HD1 ILE 78 -6.349 -4.401 1.527 548 HD13 ILE 78 2HD1 ILE 78 -5.405 -5.346 0.308 549 H ALA 79 H ALA 79 -4.079 -7.737 -0.174 550 HA ALA 79 HA ALA 79 -4.694 -7.174 -2.944 551 HB1 ALA 79 1HB ALA 79 -2.058 -7.503 -1.662 552 HB2 ALA 79 2HB ALA 79 -2.514 -6.989 -3.343 553 HB3 ALA 79 3HB ALA 79 -3.096 -6.060 -1.796 554 H ALA 80 H ALA 80 -3.445 -10.098 -1.415 555 HA ALA 80 HA ALA 80 -2.747 -11.696 -3.784 556 HB1 ALA 80 1HB ALA 80 -2.212 -11.827 -1.155 557 HB2 ALA 80 2HB ALA 80 -3.699 -12.800 -1.168 558 HB3 ALA 80 3HB ALA 80 -2.276 -13.289 -2.118 559 H ILE 81 H ILE 81 -5.621 -11.318 -1.901 560 HA ILE 81 HA ILE 81 -7.320 -13.202 -3.447 561 HB ILE 81 HB ILE 81 -7.670 -11.287 -1.107 562 HG12 ILE 81 2HG1 ILE 81 -8.593 -13.356 -0.053 563 HG13 ILE 81 3HG1 ILE 81 -8.297 -14.305 -1.410 564 HG21 ILE 81 1HG2 ILE 81 -9.586 -10.960 -2.307 565 HG22 ILE 81 2HG2 ILE 81 -9.824 -12.596 -2.772 566 HG23 ILE 81 3HG2 ILE 81 -9.904 -12.054 -0.980 567 HD11 ILE 81 3HD1 ILE 81 -5.805 -14.113 -0.914 568 HD12 ILE 81 1HD1 ILE 81 -6.064 -12.939 0.364 569 HD13 ILE 81 2HD1 ILE 81 -6.631 -14.557 0.545 570 H ILE 82 H ILE 82 -6.988 -9.737 -3.096 571 HA ILE 82 HA ILE 82 -8.994 -9.111 -5.006 572 HB ILE 82 HB ILE 82 -6.839 -7.489 -3.737 573 HG12 ILE 82 2HG1 ILE 82 -9.861 -7.719 -3.466 574 HG13 ILE 82 3HG1 ILE 82 -8.683 -8.095 -2.231 575 HG21 ILE 82 1HG2 ILE 82 -6.995 -6.269 -5.784 576 HG22 ILE 82 2HG2 ILE 82 -8.833 -6.321 -5.585 577 HG23 ILE 82 3HG2 ILE 82 -7.788 -5.502 -4.414 578 HD11 ILE 82 3HD1 ILE 82 -9.762 -5.413 -3.015 579 HD12 ILE 82 1HD1 ILE 82 -9.555 -6.192 -1.496 580 HD13 ILE 82 2HD1 ILE 82 -8.088 -5.547 -2.268 581 H LYS 83 H LYS 83 -5.402 -9.226 -5.637 582 HA LYS 83 HA LYS 83 -5.940 -8.752 -8.345 583 HB2 LYS 83 2HB LYS 83 -3.715 -9.552 -8.815 584 HB3 LYS 83 3HB LYS 83 -3.827 -8.479 -7.414 585 HG2 LYS 83 2HG LYS 83 -2.473 -10.097 -6.444 586 HG3 LYS 83 3HG LYS 83 -4.054 -10.910 -6.207 587 HD2 LYS 83 2HD LYS 83 -3.840 -12.167 -8.240 588 HD3 LYS 83 3HD LYS 83 -2.279 -11.464 -8.578 589 HE2 LYS 83 2HE LYS 83 -1.378 -12.471 -6.416 590 HE3 LYS 83 3HE LYS 83 -3.067 -13.037 -6.176 591 HZ1 LYS 83 3HZ LYS 83 -1.408 -14.661 -7.417 592 HZ2 LYS 83 1HZ LYS 83 -2.868 -14.346 -8.207 593 HZ3 LYS 83 2HZ LYS 83 -1.493 -13.668 -8.600 594 H ALA 84 H ALA 84 -6.850 -11.747 -6.728 595 HA ALA 84 HA ALA 84 -6.606 -13.364 -9.134 596 HB1 ALA 84 1HB ALA 84 -5.774 -13.988 -6.928 597 HB2 ALA 84 2HB ALA 84 -7.259 -13.822 -6.185 598 HB3 ALA 84 3HB ALA 84 -7.021 -15.122 -7.472 599 H GLY 85 H GLY 85 -9.081 -12.317 -6.593 600 HA2 GLY 85 2HA GLY 85 -11.401 -13.041 -7.785 601 HA3 GLY 85 3HA GLY 85 -11.041 -11.783 -6.586 602 H GLY 86 H GLY 86 -13.245 -11.446 -8.022 603 HA2 GLY 86 2HA GLY 86 -12.811 -10.250 -10.576 604 HA3 GLY 86 3HA GLY 86 -14.341 -10.444 -9.714 605 H TRP 87 H TRP 87 -11.883 -8.479 -8.152 606 HA TRP 87 HA TRP 87 -13.720 -6.223 -8.193 607 HB2 TRP 87 2HB TRP 87 -10.993 -6.550 -7.032 608 HB3 TRP 87 3HB TRP 87 -11.878 -5.063 -6.880 609 HD1 TRP 87 1HD TRP 87 -14.218 -5.176 -5.451 610 HE1 TRP 87 1HE TRP 87 -14.543 -6.252 -3.290 611 HE3 TRP 87 3HE TRP 87 -10.769 -8.742 -5.937 612 HZ2 TRP 87 2HZ TRP 87 -13.846 -8.999 -2.053 613 HZ3 TRP 87 3HZ TRP 87 -10.762 -10.810 -4.336 614 HH2 TRP 87 2HH TRP 87 -12.229 -10.719 -2.351 615 HN1 NH2 88 2HN NH2 88 -11.293 -5.595 -11.260 616 HN2 NH2 88 H NH2 88 -11.093 -7.108 -10.491 Start of MODEL 6 1 H1 ACE 1 3HH3 ACE 1 -26.047 -3.677 -3.754 2 H2 ACE 1 1HH3 ACE 1 -26.477 -2.591 -2.447 3 H3 ACE 1 2HH3 ACE 1 -26.510 -1.944 -4.132 4 H ALA 2 H ALA 2 -24.133 -3.509 -5.021 5 HA ALA 2 HA ALA 2 -22.049 -2.808 -3.347 6 HB1 ALA 2 1HB ALA 2 -22.039 -3.949 -6.208 7 HB2 ALA 2 2HB ALA 2 -20.686 -3.867 -5.079 8 HB3 ALA 2 3HB ALA 2 -22.066 -4.868 -4.784 9 H LYS 3 H LYS 3 -23.671 -0.593 -5.002 10 HA LYS 3 HA LYS 3 -22.155 0.515 -7.090 11 HB2 LYS 3 2HB LYS 3 -24.602 0.698 -6.448 12 HB3 LYS 3 3HB LYS 3 -24.220 1.770 -5.192 13 HG2 LYS 3 2HG LYS 3 -23.686 3.525 -6.860 14 HG3 LYS 3 3HG LYS 3 -23.634 2.272 -8.181 15 HD2 LYS 3 2HD LYS 3 -25.816 1.804 -8.283 16 HD3 LYS 3 3HD LYS 3 -26.177 2.824 -6.883 17 HE2 LYS 3 2HE LYS 3 -25.456 4.830 -8.000 18 HE3 LYS 3 3HE LYS 3 -24.665 3.927 -9.270 19 HZ1 LYS 3 3HZ LYS 3 -26.765 4.716 -10.104 20 HZ2 LYS 3 1HZ LYS 3 -26.860 3.149 -9.938 21 HZ3 LYS 3 2HZ LYS 3 -27.611 4.096 -8.816 22 H ALA 4 H ALA 4 -21.638 0.930 -3.680 23 HA ALA 4 HA ALA 4 -19.987 3.345 -4.296 24 HB1 ALA 4 1HB ALA 4 -21.307 3.496 -2.238 25 HB2 ALA 4 2HB ALA 4 -20.678 1.967 -1.597 26 HB3 ALA 4 3HB ALA 4 -19.559 3.336 -1.802 27 H ALA 5 H ALA 5 -19.864 0.312 -2.831 28 HA ALA 5 HA ALA 5 -17.098 -0.314 -2.495 29 HB1 ALA 5 1HB ALA 5 -18.665 -2.585 -3.514 30 HB2 ALA 5 2HB ALA 5 -17.671 -2.436 -2.134 31 HB3 ALA 5 3HB ALA 5 -19.329 -1.751 -2.045 32 H ALA 6 H ALA 6 -18.953 -1.028 -5.404 33 HA ALA 6 HA ALA 6 -16.446 -1.580 -6.912 34 HB1 ALA 6 1HB ALA 6 -17.696 -2.565 -8.493 35 HB2 ALA 6 2HB ALA 6 -18.545 -3.001 -6.998 36 HB3 ALA 6 3HB ALA 6 -19.244 -1.786 -8.053 37 H ALA 7 H ALA 7 -16.931 1.035 -5.946 38 HA ALA 7 HA ALA 7 -16.355 2.416 -8.517 39 HB1 ALA 7 1HB ALA 7 -17.509 3.604 -6.058 40 HB2 ALA 7 2HB ALA 7 -17.299 4.567 -7.617 41 HB3 ALA 7 3HB ALA 7 -18.458 3.215 -7.491 42 H ALA 8 H ALA 8 -15.749 2.323 -4.980 43 HA ALA 8 HA ALA 8 -13.346 4.087 -5.038 44 HB1 ALA 8 1HB ALA 8 -14.715 2.352 -2.996 45 HB2 ALA 8 2HB ALA 8 -13.138 3.248 -2.811 46 HB3 ALA 8 3HB ALA 8 -14.695 4.105 -3.169 47 H ILE 9 H ILE 9 -14.122 0.693 -4.614 48 HA ILE 9 HA ILE 9 -11.404 -0.373 -4.777 49 HB ILE 9 HB ILE 9 -14.187 -1.631 -4.434 50 HG12 ILE 9 2HG1 ILE 9 -13.393 -2.378 -2.379 51 HG13 ILE 9 3HG1 ILE 9 -11.881 -1.527 -2.562 52 HG21 ILE 9 1HG2 ILE 9 -12.598 -3.706 -3.999 53 HG22 ILE 9 2HG2 ILE 9 -12.988 -3.309 -5.677 54 HG23 ILE 9 3HG2 ILE 9 -11.435 -2.798 -4.981 55 HD11 ILE 9 3HD1 ILE 9 -14.548 -0.093 -2.382 56 HD12 ILE 9 1HD1 ILE 9 -13.484 -0.507 -1.026 57 HD13 ILE 9 2HD1 ILE 9 -12.933 0.628 -2.256 58 H LYS 10 H LYS 10 -14.066 -0.443 -7.068 59 HA LYS 10 HA LYS 10 -12.803 -1.815 -8.913 60 HB2 LYS 10 2HB LYS 10 -15.107 -0.734 -9.012 61 HB3 LYS 10 3HB LYS 10 -14.280 0.775 -9.448 62 HG2 LYS 10 2HG LYS 10 -15.393 -0.267 -11.366 63 HG3 LYS 10 3HG LYS 10 -13.709 -0.161 -11.701 64 HD2 LYS 10 2HD LYS 10 -13.402 -2.579 -11.025 65 HD3 LYS 10 3HD LYS 10 -15.179 -2.564 -10.661 66 HE2 LYS 10 2HE LYS 10 -15.728 -1.925 -12.945 67 HE3 LYS 10 3HE LYS 10 -13.962 -1.975 -13.254 68 HZ1 LYS 10 3HZ LYS 10 -14.792 -3.930 -14.061 69 HZ2 LYS 10 1HZ LYS 10 -14.089 -4.383 -12.755 70 HZ3 LYS 10 2HZ LYS 10 -15.788 -4.182 -12.721 71 H ALA 11 H ALA 11 -11.933 1.757 -8.467 72 HA ALA 11 HA ALA 11 -10.278 1.471 -10.770 73 HB1 ALA 11 1HB ALA 11 -9.528 3.810 -10.342 74 HB2 ALA 11 2HB ALA 11 -11.184 3.763 -9.808 75 HB3 ALA 11 3HB ALA 11 -9.978 3.691 -8.635 76 H ILE 12 H ILE 12 -9.245 2.072 -7.317 77 HA ILE 12 HA ILE 12 -6.652 1.279 -7.576 78 HB ILE 12 HB ILE 12 -6.987 0.306 -5.134 79 HG12 ILE 12 2HG1 ILE 12 -9.362 1.918 -4.820 80 HG13 ILE 12 3HG1 ILE 12 -9.632 0.343 -5.500 81 HG21 ILE 12 1HG2 ILE 12 -7.209 3.185 -5.949 82 HG22 ILE 12 2HG2 ILE 12 -6.923 2.587 -4.242 83 HG23 ILE 12 3HG2 ILE 12 -5.838 2.390 -5.628 84 HD11 ILE 12 3HD1 ILE 12 -9.665 0.283 -3.070 85 HD12 ILE 12 1HD1 ILE 12 -8.375 -0.712 -3.730 86 HD13 ILE 12 2HD1 ILE 12 -8.055 0.977 -2.958 87 H ALA 13 H ALA 13 -9.313 -1.196 -7.277 88 HA ALA 13 HA ALA 13 -7.537 -3.375 -6.759 89 HB1 ALA 13 1HB ALA 13 -10.242 -2.943 -8.238 90 HB2 ALA 13 2HB ALA 13 -9.545 -4.527 -7.946 91 HB3 ALA 13 3HB ALA 13 -10.040 -3.506 -6.552 92 H ALA 14 H ALA 14 -8.332 -1.789 -9.859 93 HA ALA 14 HA ALA 14 -6.887 -3.715 -11.433 94 HB1 ALA 14 1HB ALA 14 -7.529 -0.834 -12.122 95 HB2 ALA 14 2HB ALA 14 -7.233 -2.277 -13.186 96 HB3 ALA 14 3HB ALA 14 -8.626 -2.310 -12.115 97 H ILE 15 H ILE 15 -5.812 -0.650 -9.931 98 HA ILE 15 HA ILE 15 -3.148 -0.592 -11.092 99 HB ILE 15 HB ILE 15 -4.312 0.607 -8.645 100 HG12 ILE 15 2HG1 ILE 15 -3.903 2.691 -9.915 101 HG13 ILE 15 3HG1 ILE 15 -3.478 1.854 -11.339 102 HG21 ILE 15 1HG2 ILE 15 -1.969 0.223 -8.258 103 HG22 ILE 15 2HG2 ILE 15 -1.596 1.127 -9.716 104 HG23 ILE 15 3HG2 ILE 15 -2.588 1.877 -8.315 105 HD11 ILE 15 3HD1 ILE 15 -5.863 2.792 -11.188 106 HD12 ILE 15 1HD1 ILE 15 -5.822 1.024 -11.583 107 HD13 ILE 15 2HD1 ILE 15 -6.131 1.610 -9.933 108 H ILE 16 H ILE 16 -4.537 -1.861 -8.055 109 HA ILE 16 HA ILE 16 -2.143 -2.843 -6.937 110 HB ILE 16 HB ILE 16 -5.015 -3.028 -6.325 111 HG12 ILE 16 2HG1 ILE 16 -2.612 -1.710 -4.964 112 HG13 ILE 16 3HG1 ILE 16 -3.947 -0.908 -5.812 113 HG21 ILE 16 1HG2 ILE 16 -3.238 -4.102 -4.158 114 HG22 ILE 16 2HG2 ILE 16 -4.932 -4.279 -4.483 115 HG23 ILE 16 3HG2 ILE 16 -3.737 -5.152 -5.470 116 HD11 ILE 16 3HD1 ILE 16 -5.494 -1.763 -4.084 117 HD12 ILE 16 1HD1 ILE 16 -4.230 -2.185 -3.023 118 HD13 ILE 16 2HD1 ILE 16 -4.307 -0.490 -3.589 119 H LYS 17 H LYS 17 -4.743 -4.425 -8.888 120 HA LYS 17 HA LYS 17 -3.560 -6.982 -8.707 121 HB2 LYS 17 2HB LYS 17 -5.944 -6.663 -9.603 122 HB3 LYS 17 3HB LYS 17 -5.260 -5.596 -10.858 123 HG2 LYS 17 2HG LYS 17 -4.109 -7.523 -11.906 124 HG3 LYS 17 3HG LYS 17 -4.848 -8.581 -10.672 125 HD2 LYS 17 2HD LYS 17 -7.068 -8.167 -11.404 126 HD3 LYS 17 3HD LYS 17 -6.427 -6.824 -12.405 127 HE2 LYS 17 2HE LYS 17 -7.018 -8.746 -13.858 128 HE3 LYS 17 3HE LYS 17 -5.292 -8.424 -13.845 129 HZ1 LYS 17 3HZ LYS 17 -5.692 -10.738 -13.569 130 HZ2 LYS 17 1HZ LYS 17 -5.193 -10.297 -12.066 131 HZ3 LYS 17 2HZ LYS 17 -6.687 -10.510 -12.222 132 H ALA 18 H ALA 18 -3.136 -4.242 -11.166 133 HA ALA 18 HA ALA 18 -1.511 -5.847 -12.816 134 HB1 ALA 18 1HB ALA 18 -1.432 -2.896 -12.175 135 HB2 ALA 18 2HB ALA 18 -1.014 -3.603 -13.824 136 HB3 ALA 18 3HB ALA 18 -2.658 -3.572 -13.150 137 H GLY 19 H GLY 19 -0.727 -3.704 -10.136 138 HA2 GLY 19 2HA GLY 19 2.063 -4.013 -9.865 139 HA3 GLY 19 3HA GLY 19 0.894 -3.280 -8.776 140 H GLY 20 H GLY 20 1.977 -3.984 -7.333 141 HA2 GLY 20 2HA GLY 20 2.370 -6.843 -6.464 142 HA3 GLY 20 3HA GLY 20 3.775 -5.927 -6.934 143 H TRP 21 H TRP 21 1.065 -5.176 -5.163 144 HA TRP 21 HA TRP 21 2.378 -4.723 -2.541 145 HB2 TRP 21 2HB TRP 21 -0.533 -4.555 -3.386 146 HB3 TRP 21 3HB TRP 21 0.086 -4.535 -1.704 147 HD1 TRP 21 1HD TRP 21 0.646 -2.435 -0.733 148 HE1 TRP 21 1HE TRP 21 0.749 0.071 -1.385 149 HE3 TRP 21 3HE TRP 21 -0.390 -2.946 -5.646 150 HZ2 TRP 21 2HZ TRP 21 0.249 1.582 -3.794 151 HZ3 TRP 21 3HZ TRP 21 -0.484 -1.033 -7.105 152 HH2 TRP 21 2HH TRP 21 -0.286 1.273 -6.270 153 HN1 NH2 22 2HN NH2 22 1.082 -8.527 -2.679 154 HN2 NH2 22 H NH2 22 0.943 -7.573 -4.122 155 H1 ACE 23 3HH3 ACE 23 4.828 -1.901 -4.583 156 H2 ACE 23 1HH3 ACE 23 3.632 -0.899 -5.467 157 H3 ACE 23 2HH3 ACE 23 5.394 -0.396 -5.281 158 H ALA 24 H ALA 24 5.594 -1.353 -2.682 159 HA ALA 24 HA ALA 24 3.932 0.133 -0.758 160 HB1 ALA 24 1HB ALA 24 5.655 -0.397 0.758 161 HB2 ALA 24 2HB ALA 24 5.379 -1.819 -0.147 162 HB3 ALA 24 3HB ALA 24 6.814 -0.708 -0.579 163 H LYS 25 H LYS 25 6.639 1.209 -2.797 164 HA LYS 25 HA LYS 25 6.832 3.746 -1.701 165 HB2 LYS 25 2HB LYS 25 7.906 4.264 -3.898 166 HB3 LYS 25 3HB LYS 25 8.209 2.528 -3.676 167 HG2 LYS 25 2HG LYS 25 7.488 2.197 -5.653 168 HG3 LYS 25 3HG LYS 25 5.879 2.391 -5.005 169 HD2 LYS 25 2HD LYS 25 6.038 4.864 -5.663 170 HD3 LYS 25 3HD LYS 25 7.464 4.420 -6.641 171 HE2 LYS 25 2HE LYS 25 6.388 2.794 -7.895 172 HE3 LYS 25 3HE LYS 25 4.866 3.035 -7.087 173 HZ1 LYS 25 3HZ LYS 25 6.264 5.147 -8.691 174 HZ2 LYS 25 1HZ LYS 25 4.942 4.364 -9.093 175 HZ3 LYS 25 2HZ LYS 25 4.950 5.330 -7.767 176 H ALA 26 H ALA 26 4.298 2.441 -3.688 177 HA ALA 26 HA ALA 26 2.822 5.071 -3.683 178 HB1 ALA 26 1HB ALA 26 2.254 2.385 -5.031 179 HB2 ALA 26 2HB ALA 26 1.603 3.995 -5.461 180 HB3 ALA 26 3HB ALA 26 3.255 3.573 -5.783 181 H ALA 27 H ALA 27 3.121 2.819 -1.403 182 HA ALA 27 HA ALA 27 0.462 1.961 -1.136 183 HB1 ALA 27 1HB ALA 27 2.158 0.859 0.176 184 HB2 ALA 27 2HB ALA 27 2.571 2.340 1.116 185 HB3 ALA 27 3HB ALA 27 1.037 1.486 1.339 186 H ALA 28 H ALA 28 2.038 4.686 0.543 187 HA ALA 28 HA ALA 28 -0.502 5.807 1.292 188 HB1 ALA 28 1HB ALA 28 2.328 7.082 1.304 189 HB2 ALA 28 2HB ALA 28 0.912 7.425 2.312 190 HB3 ALA 28 3HB ALA 28 1.691 5.805 2.426 191 H ALA 29 H ALA 29 0.073 5.465 -1.623 192 HA ALA 29 HA ALA 29 -0.962 8.149 -2.335 193 HB1 ALA 29 1HB ALA 29 1.299 7.979 -3.362 194 HB2 ALA 29 2HB ALA 29 0.824 6.543 -4.242 195 HB3 ALA 29 3HB ALA 29 -0.026 8.053 -4.517 196 H ALA 30 H ALA 30 -1.000 4.696 -3.208 197 HA ALA 30 HA ALA 30 -3.574 4.423 -4.442 198 HB1 ALA 30 1HB ALA 30 -2.195 2.411 -2.789 199 HB2 ALA 30 2HB ALA 30 -3.336 2.270 -4.125 200 HB3 ALA 30 3HB ALA 30 -1.820 2.824 -4.509 201 H ILE 31 H ILE 31 -2.704 3.722 -1.119 202 HA ILE 31 HA ILE 31 -5.512 3.393 -0.287 203 HB ILE 31 HB ILE 31 -2.846 2.971 0.769 204 HG12 ILE 31 2HG1 ILE 31 -3.613 0.660 1.308 205 HG13 ILE 31 3HG1 ILE 31 -5.068 0.983 0.471 206 HG21 ILE 31 1HG2 ILE 31 -3.811 2.084 2.914 207 HG22 ILE 31 2HG2 ILE 31 -3.647 3.860 2.789 208 HG23 ILE 31 3HG2 ILE 31 -5.215 2.975 2.636 209 HD11 ILE 31 3HD1 ILE 31 -3.063 -0.167 -0.837 210 HD12 ILE 31 1HD1 ILE 31 -3.740 1.345 -1.622 211 HD13 ILE 31 2HD1 ILE 31 -2.289 1.453 -0.738 212 H LYS 32 H LYS 32 -3.058 5.884 0.466 213 HA LYS 32 HA LYS 32 -4.446 7.050 2.532 214 HB2 LYS 32 2HB LYS 32 -2.140 7.321 1.849 215 HB3 LYS 32 3HB LYS 32 -2.665 8.346 0.531 216 HG2 LYS 32 2HG LYS 32 -3.711 9.894 2.234 217 HG3 LYS 32 3HG LYS 32 -3.032 8.977 3.553 218 HD2 LYS 32 2HD LYS 32 -0.725 9.251 2.571 219 HD3 LYS 32 3HD LYS 32 -1.528 10.343 1.395 220 HE2 LYS 32 2HE LYS 32 -2.385 11.740 3.267 221 HE3 LYS 32 3HE LYS 32 -1.471 10.748 4.412 222 HZ1 LYS 32 3HZ LYS 32 0.514 11.239 3.210 223 HZ2 LYS 32 1HZ LYS 32 -0.221 12.384 2.286 224 HZ3 LYS 32 2HZ LYS 32 -0.174 12.643 3.803 225 H ALA 33 H ALA 33 -5.434 7.352 -0.803 226 HA ALA 33 HA ALA 33 -7.262 9.636 -0.449 227 HB1 ALA 33 1HB ALA 33 -7.848 9.111 -2.728 228 HB2 ALA 33 2HB ALA 33 -6.033 9.151 -2.637 229 HB3 ALA 33 3HB ALA 33 -6.828 7.666 -2.637 230 H ILE 34 H ILE 34 -7.735 6.129 -1.449 231 HA ILE 34 HA ILE 34 -10.358 6.210 -0.928 232 HB ILE 34 HB ILE 34 -10.058 3.573 -0.874 233 HG12 ILE 34 2HG1 ILE 34 -7.923 3.051 -2.249 234 HG13 ILE 34 3HG1 ILE 34 -7.246 4.320 -1.224 235 HG21 ILE 34 1HG2 ILE 34 -10.804 5.086 -2.720 236 HG22 ILE 34 2HG2 ILE 34 -9.189 5.196 -3.320 237 HG23 ILE 34 3HG2 ILE 34 -9.959 3.602 -3.281 238 HD11 ILE 34 3HD1 ILE 34 -7.556 3.094 0.785 239 HD12 ILE 34 1HD1 ILE 34 -8.853 2.128 0.141 240 HD13 ILE 34 2HD1 ILE 34 -7.204 1.863 -0.412 241 H ALA 35 H ALA 35 -7.918 5.107 1.210 242 HA ALA 35 HA ALA 35 -9.455 4.110 3.236 243 HB1 ALA 35 1HB ALA 35 -7.037 4.039 3.313 244 HB2 ALA 35 2HB ALA 35 -6.884 5.779 3.575 245 HB3 ALA 35 3HB ALA 35 -7.635 4.716 4.862 246 H ALA 36 H ALA 36 -9.000 7.452 2.708 247 HA ALA 36 HA ALA 36 -10.465 8.400 5.061 248 HB1 ALA 36 1HB ALA 36 -10.257 10.530 4.113 249 HB2 ALA 36 2HB ALA 36 -8.754 9.621 3.975 250 HB3 ALA 36 3HB ALA 36 -9.747 9.890 2.496 251 H ILE 37 H ILE 37 -11.445 7.528 1.841 252 HA ILE 37 HA ILE 37 -14.228 8.824 1.905 253 HB ILE 37 HB ILE 37 -12.505 7.273 0.050 254 HG12 ILE 37 2HG1 ILE 37 -13.362 9.019 -1.519 255 HG13 ILE 37 3HG1 ILE 37 -14.143 9.773 -0.101 256 HG21 ILE 37 1HG2 ILE 37 -15.522 7.788 0.084 257 HG22 ILE 37 2HG2 ILE 37 -14.689 7.173 -1.386 258 HG23 ILE 37 3HG2 ILE 37 -14.917 6.131 -0.029 259 HD11 ILE 37 3HD1 ILE 37 -12.057 10.354 0.924 260 HD12 ILE 37 1HD1 ILE 37 -11.191 9.475 -0.428 261 HD13 ILE 37 2HD1 ILE 37 -12.165 10.885 -0.764 262 H ILE 38 H ILE 38 -12.573 5.693 1.975 263 HA ILE 38 HA ILE 38 -14.773 4.285 2.601 264 HB ILE 38 HB ILE 38 -11.898 3.709 2.865 265 HG12 ILE 38 2HG1 ILE 38 -14.035 2.368 1.171 266 HG13 ILE 38 3HG1 ILE 38 -12.863 3.710 0.752 267 HG21 ILE 38 1HG2 ILE 38 -12.487 2.484 4.682 268 HG22 ILE 38 2HG2 ILE 38 -13.909 1.837 3.932 269 HG23 ILE 38 3HG2 ILE 38 -12.232 1.282 3.380 270 HD11 ILE 38 3HD1 ILE 38 -11.075 1.951 1.324 271 HD12 ILE 38 1HD1 ILE 38 -12.480 0.920 0.683 272 HD13 ILE 38 2HD1 ILE 38 -11.697 2.216 -0.284 273 H LYS 39 H LYS 39 -12.588 5.716 4.938 274 HA LYS 39 HA LYS 39 -13.959 4.845 7.270 275 HB2 LYS 39 2HB LYS 39 -11.744 5.734 7.531 276 HB3 LYS 39 3HB LYS 39 -12.105 7.142 6.625 277 HG2 LYS 39 2HG LYS 39 -13.411 8.009 8.654 278 HG3 LYS 39 3HG LYS 39 -13.210 6.329 9.318 279 HD2 LYS 39 2HD LYS 39 -11.688 7.741 10.465 280 HD3 LYS 39 3HD LYS 39 -10.804 6.607 9.586 281 HE2 LYS 39 2HE LYS 39 -10.724 8.559 7.710 282 HE3 LYS 39 3HE LYS 39 -11.309 9.609 9.014 283 HZ1 LYS 39 3HZ LYS 39 -8.883 9.569 8.963 284 HZ2 LYS 39 1HZ LYS 39 -9.597 9.159 10.338 285 HZ3 LYS 39 2HZ LYS 39 -8.872 8.027 9.259 286 H ALA 40 H ALA 40 -14.307 7.703 5.318 287 HA ALA 40 HA ALA 40 -16.225 9.131 6.891 288 HB1 ALA 40 1HB ALA 40 -14.850 10.150 5.066 289 HB2 ALA 40 2HB ALA 40 -15.788 9.170 3.969 290 HB3 ALA 40 3HB ALA 40 -16.646 10.388 4.936 291 H GLY 41 H GLY 41 -16.768 6.767 4.379 292 HA2 GLY 41 2HA GLY 41 -19.708 6.755 5.058 293 HA3 GLY 41 3HA GLY 41 -19.049 6.965 3.445 294 H GLY 42 H GLY 42 -20.699 5.051 3.447 295 HA2 GLY 42 2HA GLY 42 -20.996 3.049 2.549 296 HA3 GLY 42 3HA GLY 42 -19.450 3.123 1.897 297 H TRP 43 H TRP 43 -17.714 2.459 3.943 298 HA TRP 43 HA TRP 43 -18.536 -0.310 4.628 299 HB2 TRP 43 2HB TRP 43 -15.760 0.396 3.830 300 HB3 TRP 43 3HB TRP 43 -16.592 -1.134 3.847 301 HD1 TRP 43 1HD TRP 43 -17.102 -2.047 1.304 302 HE1 TRP 43 1HE TRP 43 -17.124 -0.999 -0.916 303 HE3 TRP 43 3HE TRP 43 -16.460 2.956 2.643 304 HZ2 TRP 43 2HZ TRP 43 -16.848 1.660 -2.076 305 HZ3 TRP 43 3HZ TRP 43 -16.554 4.651 0.914 306 HH2 TRP 43 2HH TRP 43 -16.768 4.079 -1.406 307 HN1 NH2 44 2HN NH2 44 -16.674 2.001 7.362 308 HN2 NH2 44 H NH2 44 -17.429 2.639 5.883 309 H1 ACE 45 3HH3 ACE 45 -24.626 -6.241 -4.524 310 H2 ACE 45 1HH3 ACE 45 -24.388 -7.572 -5.586 311 H3 ACE 45 2HH3 ACE 45 -25.066 -7.993 -4.081 312 H ALA 46 H ALA 46 -23.534 -6.280 -2.392 313 HA ALA 46 HA ALA 46 -20.713 -6.260 -3.032 314 HB1 ALA 46 1HB ALA 46 -22.021 -5.711 -0.288 315 HB2 ALA 46 2HB ALA 46 -20.663 -4.907 -0.845 316 HB3 ALA 46 3HB ALA 46 -22.196 -4.626 -1.673 317 H LYS 47 H LYS 47 -22.087 -8.883 -2.270 318 HA LYS 47 HA LYS 47 -21.299 -9.924 0.151 319 HB2 LYS 47 2HB LYS 47 -22.644 -11.106 -1.656 320 HB3 LYS 47 3HB LYS 47 -21.133 -11.601 -2.335 321 HG2 LYS 47 2HG LYS 47 -22.276 -13.435 -1.104 322 HG3 LYS 47 3HG LYS 47 -20.741 -12.976 -0.320 323 HD2 LYS 47 2HD LYS 47 -22.008 -11.505 1.268 324 HD3 LYS 47 3HD LYS 47 -23.527 -12.100 0.601 325 HE2 LYS 47 2HE LYS 47 -22.873 -14.467 1.134 326 HE3 LYS 47 3HE LYS 47 -21.361 -13.690 1.801 327 HZ1 LYS 47 3HZ LYS 47 -24.001 -13.081 2.946 328 HZ2 LYS 47 1HZ LYS 47 -23.025 -14.283 3.369 329 HZ3 LYS 47 2HZ LYS 47 -22.473 -12.707 3.483 330 H ALA 48 H ALA 48 -19.063 -9.544 -2.458 331 HA ALA 48 HA ALA 48 -17.104 -11.369 -1.185 332 HB1 ALA 48 1HB ALA 48 -17.028 -9.814 -3.792 333 HB2 ALA 48 2HB ALA 48 -15.770 -10.996 -3.187 334 HB3 ALA 48 3HB ALA 48 -17.456 -11.506 -3.700 335 H ALA 49 H ALA 49 -17.538 -8.178 -2.351 336 HA ALA 49 HA ALA 49 -15.187 -6.954 -1.340 337 HB1 ALA 49 1HB ALA 49 -17.038 -5.953 -2.979 338 HB2 ALA 49 2HB ALA 49 -17.843 -5.440 -1.407 339 HB3 ALA 49 3HB ALA 49 -16.221 -4.932 -1.884 340 H ALA 50 H ALA 50 -18.183 -7.091 0.188 341 HA ALA 50 HA ALA 50 -17.146 -6.232 2.756 342 HB1 ALA 50 1HB ALA 50 -19.307 -5.485 1.949 343 HB2 ALA 50 2HB ALA 50 -19.891 -7.083 1.803 344 HB3 ALA 50 3HB ALA 50 -19.681 -6.390 3.429 345 H ALA 51 H ALA 51 -16.294 -8.945 1.453 346 HA ALA 51 HA ALA 51 -15.962 -9.864 4.200 347 HB1 ALA 51 1HB ALA 51 -14.677 -11.754 3.084 348 HB2 ALA 51 2HB ALA 51 -16.481 -11.752 2.887 349 HB3 ALA 51 3HB ALA 51 -15.331 -11.202 1.604 350 H ALA 52 H ALA 52 -14.089 -9.439 1.054 351 HA ALA 52 HA ALA 52 -11.499 -9.159 2.152 352 HB1 ALA 52 1HB ALA 52 -12.739 -7.981 -0.279 353 HB2 ALA 52 2HB ALA 52 -11.017 -7.978 0.105 354 HB3 ALA 52 3HB ALA 52 -11.770 -9.539 -0.021 355 H ILE 53 H ILE 53 -13.630 -6.434 1.399 356 HA ILE 53 HA ILE 53 -11.874 -4.566 2.695 357 HB ILE 53 HB ILE 53 -14.583 -4.372 1.367 358 HG12 ILE 53 2HG1 ILE 53 -13.368 -2.686 -0.233 359 HG13 ILE 53 3HG1 ILE 53 -11.873 -3.228 0.575 360 HG21 ILE 53 1HG2 ILE 53 -14.582 -1.911 1.509 361 HG22 ILE 53 2HG2 ILE 53 -14.931 -2.872 2.853 362 HG23 ILE 53 3HG2 ILE 53 -13.312 -2.168 2.804 363 HD11 ILE 53 3HD1 ILE 53 -12.135 -4.292 -1.506 364 HD12 ILE 53 1HD1 ILE 53 -12.135 -5.515 -0.290 365 HD13 ILE 53 2HD1 ILE 53 -13.721 -4.926 -1.112 366 H LYS 54 H LYS 54 -14.840 -6.399 3.640 367 HA LYS 54 HA LYS 54 -15.364 -4.852 5.915 368 HB2 LYS 54 2HB LYS 54 -16.866 -6.501 5.079 369 HB3 LYS 54 3HB LYS 54 -15.727 -7.766 5.443 370 HG2 LYS 54 2HG LYS 54 -15.989 -7.345 7.843 371 HG3 LYS 54 3HG LYS 54 -16.913 -5.881 7.570 372 HD2 LYS 54 2HD LYS 54 -18.798 -7.057 6.734 373 HD3 LYS 54 3HD LYS 54 -17.902 -8.555 6.655 374 HE2 LYS 54 2HE LYS 54 -17.846 -8.721 9.058 375 HE3 LYS 54 3HE LYS 54 -18.320 -7.084 9.297 376 HZ1 LYS 54 3HZ LYS 54 -19.942 -8.947 9.642 377 HZ2 LYS 54 1HZ LYS 54 -20.528 -7.664 8.704 378 HZ3 LYS 54 2HZ LYS 54 -19.972 -9.173 8.088 379 H ALA 55 H ALA 55 -12.898 -7.352 5.238 380 HA ALA 55 HA ALA 55 -12.174 -7.641 7.983 381 HB1 ALA 55 1HB ALA 55 -11.752 -9.352 6.162 382 HB2 ALA 55 2HB ALA 55 -10.593 -8.277 5.459 383 HB3 ALA 55 3HB ALA 55 -10.289 -9.004 7.101 384 H ILE 56 H ILE 56 -11.462 -5.306 5.644 385 HA ILE 56 HA ILE 56 -9.331 -4.272 7.482 386 HB ILE 56 HB ILE 56 -8.517 -2.972 5.511 387 HG12 ILE 56 2HG1 ILE 56 -10.275 -4.801 3.876 388 HG13 ILE 56 3HG1 ILE 56 -10.574 -3.072 4.204 389 HG21 ILE 56 1HG2 ILE 56 -8.500 -5.859 4.961 390 HG22 ILE 56 2HG2 ILE 56 -7.237 -4.704 4.582 391 HG23 ILE 56 3HG2 ILE 56 -7.633 -5.095 6.360 392 HD11 ILE 56 3HD1 ILE 56 -8.104 -4.047 2.778 393 HD12 ILE 56 1HD1 ILE 56 -9.644 -3.424 2.009 394 HD13 ILE 56 2HD1 ILE 56 -8.519 -2.426 3.005 395 H ALA 57 H ALA 57 -12.048 -3.132 5.928 396 HA ALA 57 HA ALA 57 -11.650 -0.361 6.046 397 HB1 ALA 57 1HB ALA 57 -13.345 -1.175 4.827 398 HB2 ALA 57 2HB ALA 57 -14.213 -2.035 6.049 399 HB3 ALA 57 3HB ALA 57 -14.219 -0.273 6.172 400 H ALA 58 H ALA 58 -13.173 -2.030 8.758 401 HA ALA 58 HA ALA 58 -13.314 0.288 10.350 402 HB1 ALA 58 1HB ALA 58 -13.948 -1.162 12.198 403 HB2 ALA 58 2HB ALA 58 -14.865 -1.570 10.745 404 HB3 ALA 58 3HB ALA 58 -13.703 -2.612 11.326 405 H ILE 59 H ILE 59 -10.767 -1.922 9.823 406 HA ILE 59 HA ILE 59 -9.100 -1.149 12.155 407 HB ILE 59 HB ILE 59 -8.583 -2.623 9.582 408 HG12 ILE 59 2HG1 ILE 59 -8.095 -4.605 11.290 409 HG13 ILE 59 3HG1 ILE 59 -8.716 -3.502 12.532 410 HG21 ILE 59 1HG2 ILE 59 -6.635 -1.617 10.284 411 HG22 ILE 59 2HG2 ILE 59 -6.772 -2.442 11.873 412 HG23 ILE 59 3HG2 ILE 59 -6.524 -3.370 10.360 413 HD11 ILE 59 3HD1 ILE 59 -10.356 -4.635 10.216 414 HD12 ILE 59 1HD1 ILE 59 -10.349 -5.337 11.770 415 HD13 ILE 59 2HD1 ILE 59 -11.040 -3.747 11.643 416 H ILE 60 H ILE 60 -9.213 -0.525 8.712 417 HA ILE 60 HA ILE 60 -7.345 1.645 8.472 418 HB ILE 60 HB ILE 60 -9.519 0.575 6.696 419 HG12 ILE 60 2HG1 ILE 60 -6.592 1.033 6.241 420 HG13 ILE 60 3HG1 ILE 60 -7.130 -0.424 7.030 421 HG21 ILE 60 1HG2 ILE 60 -9.845 2.862 6.405 422 HG22 ILE 60 2HG2 ILE 60 -8.023 3.116 6.316 423 HG23 ILE 60 3HG2 ILE 60 -8.911 2.210 5.049 424 HD11 ILE 60 3HD1 ILE 60 -6.805 -0.940 4.844 425 HD12 ILE 60 1HD1 ILE 60 -8.557 -0.980 4.929 426 HD13 ILE 60 2HD1 ILE 60 -7.594 0.370 4.163 427 H LYS 61 H LYS 61 -10.629 1.592 9.355 428 HA LYS 61 HA LYS 61 -10.851 4.436 9.789 429 HB2 LYS 61 2HB LYS 61 -12.883 3.325 9.440 430 HB3 LYS 61 3HB LYS 61 -12.499 2.242 10.851 431 HG2 LYS 61 2HG LYS 61 -12.519 4.019 12.405 432 HG3 LYS 61 3HG LYS 61 -13.005 5.196 11.194 433 HD2 LYS 61 2HD LYS 61 -14.881 4.590 12.406 434 HD3 LYS 61 3HD LYS 61 -15.011 4.110 10.721 435 HE2 LYS 61 2HE LYS 61 -16.195 2.574 11.889 436 HE3 LYS 61 3HE LYS 61 -14.842 1.668 11.490 437 HZ1 LYS 61 3HZ LYS 61 -15.455 1.360 13.695 438 HZ2 LYS 61 1HZ LYS 61 -14.069 2.165 13.920 439 HZ3 LYS 61 2HZ LYS 61 -15.453 2.951 14.114 440 H ALA 62 H ALA 62 -10.017 1.880 11.955 441 HA ALA 62 HA ALA 62 -9.796 3.401 14.350 442 HB1 ALA 62 1HB ALA 62 -8.255 0.884 13.783 443 HB2 ALA 62 2HB ALA 62 -8.578 1.554 15.409 444 HB3 ALA 62 3HB ALA 62 -9.860 0.916 14.510 445 H GLY 63 H GLY 63 -7.270 2.718 11.872 446 HA2 GLY 63 2HA GLY 63 -6.172 5.151 11.719 447 HA3 GLY 63 3HA GLY 63 -5.451 4.620 13.230 448 H GLY 64 H GLY 64 -4.269 5.260 10.629 449 HA2 GLY 64 2HA GLY 64 -1.922 4.192 10.532 450 HA3 GLY 64 3HA GLY 64 -2.754 2.790 9.905 451 H TRP 65 H TRP 65 -4.647 4.849 8.651 452 HA TRP 65 HA TRP 65 -2.966 5.576 6.308 453 HB2 TRP 65 2HB TRP 65 -5.615 4.034 6.003 454 HB3 TRP 65 3HB TRP 65 -4.452 4.495 4.739 455 HD1 TRP 65 1HD TRP 65 -2.175 3.011 4.512 456 HE1 TRP 65 1HE TRP 65 -1.572 0.731 5.349 457 HE3 TRP 65 3HE TRP 65 -5.540 2.480 8.286 458 HZ2 TRP 65 2HZ TRP 65 -2.600 -1.292 7.204 459 HZ3 TRP 65 3HZ TRP 65 -5.484 0.492 9.846 460 HH2 TRP 65 2HH TRP 65 -4.199 -1.400 9.149 461 HN1 NH2 66 2HN NH2 66 -4.898 8.466 6.326 462 HN2 NH2 66 H NH2 66 -3.391 7.829 5.793 463 H1 ACE 67 3HH3 ACE 67 5.246 5.028 8.910 464 H2 ACE 67 1HH3 ACE 67 4.797 3.665 10.201 465 H3 ACE 67 2HH3 ACE 67 6.233 3.637 9.270 466 H ALA 68 H ALA 68 5.412 1.604 8.579 467 HA ALA 68 HA ALA 68 3.103 1.403 6.731 468 HB1 ALA 68 1HB ALA 68 4.658 0.007 5.343 469 HB2 ALA 68 2HB ALA 68 5.050 1.731 5.387 470 HB3 ALA 68 3HB ALA 68 6.015 0.558 6.303 471 H LYS 69 H LYS 69 4.384 0.270 9.598 472 HA LYS 69 HA LYS 69 4.703 -2.459 9.366 473 HB2 LYS 69 2HB LYS 69 5.168 -0.762 11.267 474 HB3 LYS 69 3HB LYS 69 3.544 -0.865 11.742 475 HG2 LYS 69 2HG LYS 69 5.603 -3.081 11.832 476 HG3 LYS 69 3HG LYS 69 5.245 -2.087 13.193 477 HD2 LYS 69 2HD LYS 69 3.568 -4.274 11.974 478 HD3 LYS 69 3HD LYS 69 4.112 -4.105 13.630 479 HE2 LYS 69 2HE LYS 69 2.657 -2.093 13.913 480 HE3 LYS 69 3HE LYS 69 2.055 -2.298 12.259 481 HZ1 LYS 69 3HZ LYS 69 1.245 -4.445 12.823 482 HZ2 LYS 69 1HZ LYS 69 1.544 -4.196 14.418 483 HZ3 LYS 69 2HZ LYS 69 0.518 -3.222 13.544 484 H ALA 70 H ALA 70 1.703 -0.635 9.567 485 HA ALA 70 HA ALA 70 0.271 -3.248 9.702 486 HB1 ALA 70 1HB ALA 70 -1.436 -2.164 10.581 487 HB2 ALA 70 2HB ALA 70 -0.219 -1.121 11.334 488 HB3 ALA 70 3HB ALA 70 -1.162 -0.537 9.995 489 H ALA 71 H ALA 71 1.027 -0.528 7.489 490 HA ALA 71 HA ALA 71 -1.031 -0.903 5.671 491 HB1 ALA 71 1HB ALA 71 0.651 0.076 3.947 492 HB2 ALA 71 2HB ALA 71 0.623 0.885 5.454 493 HB3 ALA 71 3HB ALA 71 1.889 -0.243 5.226 494 H ALA 72 H ALA 72 2.249 -2.537 5.780 495 HA ALA 72 HA ALA 72 1.330 -4.338 3.733 496 HB1 ALA 72 1HB ALA 72 3.732 -3.603 3.663 497 HB2 ALA 72 2HB ALA 72 4.017 -4.214 5.218 498 HB3 ALA 72 3HB ALA 72 3.569 -5.341 3.940 499 H ALA 73 H ALA 73 0.274 -4.463 6.656 500 HA ALA 73 HA ALA 73 0.114 -7.504 6.706 501 HB1 ALA 73 1HB ALA 73 -0.391 -7.390 8.952 502 HB2 ALA 73 2HB ALA 73 1.113 -6.503 8.465 503 HB3 ALA 73 3HB ALA 73 -0.375 -5.661 9.081 504 H ALA 74 H ALA 74 -1.947 -4.690 7.114 505 HA ALA 74 HA ALA 74 -4.518 -5.905 6.705 506 HB1 ALA 74 1HB ALA 74 -5.236 -3.546 6.458 507 HB2 ALA 74 2HB ALA 74 -4.359 -3.819 7.927 508 HB3 ALA 74 3HB ALA 74 -3.524 -3.031 6.692 509 H ILE 75 H ILE 75 -2.498 -3.908 4.354 510 HA ILE 75 HA ILE 75 -4.251 -4.430 2.305 511 HB ILE 75 HB ILE 75 -1.615 -3.280 2.487 512 HG12 ILE 75 2HG1 ILE 75 -2.643 -1.314 1.517 513 HG13 ILE 75 3HG1 ILE 75 -4.188 -2.171 1.340 514 HG21 ILE 75 1HG2 ILE 75 -1.111 -4.324 0.525 515 HG22 ILE 75 2HG2 ILE 75 -2.742 -4.071 -0.126 516 HG23 ILE 75 3HG2 ILE 75 -1.567 -2.685 0.191 517 HD11 ILE 75 3HD1 ILE 75 -4.562 -2.278 3.755 518 HD12 ILE 75 1HD1 ILE 75 -2.977 -1.649 4.038 519 HD13 ILE 75 2HD1 ILE 75 -4.122 -0.623 3.413 520 H LYS 76 H LYS 76 -1.328 -6.131 3.526 521 HA LYS 76 HA LYS 76 -0.480 -7.451 1.222 522 HB2 LYS 76 2HB LYS 76 0.835 -7.214 3.259 523 HB3 LYS 76 3HB LYS 76 -0.203 -8.182 4.187 524 HG2 LYS 76 2HG LYS 76 0.454 -10.161 2.776 525 HG3 LYS 76 3HG LYS 76 1.388 -9.172 1.713 526 HD2 LYS 76 2HD LYS 76 1.906 -9.293 4.719 527 HD3 LYS 76 3HD LYS 76 2.720 -10.386 3.575 528 HE2 LYS 76 2HE LYS 76 3.784 -8.614 2.384 529 HE3 LYS 76 3HE LYS 76 2.962 -7.472 3.518 530 HZ1 LYS 76 3HZ LYS 76 5.353 -8.124 4.100 531 HZ2 LYS 76 1HZ LYS 76 4.267 -8.066 5.255 532 HZ3 LYS 76 2HZ LYS 76 4.698 -9.457 4.747 533 H ALA 77 H ALA 77 -2.532 -8.951 3.761 534 HA ALA 77 HA ALA 77 -3.021 -11.228 2.204 535 HB1 ALA 77 1HB ALA 77 -4.812 -10.090 4.351 536 HB2 ALA 77 2HB ALA 77 -4.877 -11.627 3.471 537 HB3 ALA 77 3HB ALA 77 -3.485 -11.221 4.499 538 H ILE 78 H ILE 78 -5.409 -8.525 2.423 539 HA ILE 78 HA ILE 78 -6.887 -9.436 0.506 540 HB ILE 78 HB ILE 78 -7.625 -6.913 0.045 541 HG12 ILE 78 2HG1 ILE 78 -6.806 -5.859 2.545 542 HG13 ILE 78 3HG1 ILE 78 -5.328 -6.539 1.956 543 HG21 ILE 78 1HG2 ILE 78 -8.773 -8.468 1.201 544 HG22 ILE 78 2HG2 ILE 78 -8.046 -7.963 2.775 545 HG23 ILE 78 3HG2 ILE 78 -9.125 -6.872 1.741 546 HD11 ILE 78 3HD1 ILE 78 -7.157 -4.703 0.338 547 HD12 ILE 78 1HD1 ILE 78 -5.825 -4.108 1.231 548 HD13 ILE 78 2HD1 ILE 78 -5.560 -5.203 -0.196 549 H ALA 79 H ALA 79 -4.176 -7.361 -0.189 550 HA ALA 79 HA ALA 79 -4.737 -7.177 -2.951 551 HB1 ALA 79 1HB ALA 79 -1.942 -7.236 -1.756 552 HB2 ALA 79 2HB ALA 79 -2.453 -6.481 -3.267 553 HB3 ALA 79 3HB ALA 79 -3.172 -5.929 -1.686 554 H ALA 80 H ALA 80 -3.513 -10.068 -1.302 555 HA ALA 80 HA ALA 80 -2.556 -11.393 -3.640 556 HB1 ALA 80 1HB ALA 80 -1.817 -11.971 -1.246 557 HB2 ALA 80 2HB ALA 80 -3.435 -12.693 -1.086 558 HB3 ALA 80 3HB ALA 80 -2.343 -13.362 -2.301 559 H ILE 81 H ILE 81 -5.457 -11.635 -1.569 560 HA ILE 81 HA ILE 81 -7.135 -13.170 -3.249 561 HB ILE 81 HB ILE 81 -7.482 -11.256 -1.089 562 HG12 ILE 81 2HG1 ILE 81 -8.889 -13.165 -0.205 563 HG13 ILE 81 3HG1 ILE 81 -8.535 -13.992 -1.710 564 HG21 ILE 81 1HG2 ILE 81 -9.291 -10.581 -2.353 565 HG22 ILE 81 2HG2 ILE 81 -9.836 -12.418 -2.599 566 HG23 ILE 81 3HG2 ILE 81 -9.925 -11.545 -1.032 567 HD11 ILE 81 3HD1 ILE 81 -6.446 -12.977 0.235 568 HD12 ILE 81 1HD1 ILE 81 -6.925 -14.606 0.435 569 HD13 ILE 81 2HD1 ILE 81 -6.191 -14.112 -1.126 570 H ILE 82 H ILE 82 -7.093 -9.542 -3.215 571 HA ILE 82 HA ILE 82 -9.051 -9.253 -5.224 572 HB ILE 82 HB ILE 82 -6.918 -7.577 -3.961 573 HG12 ILE 82 2HG1 ILE 82 -9.981 -7.425 -3.955 574 HG13 ILE 82 3HG1 ILE 82 -9.053 -8.363 -2.772 575 HG21 ILE 82 1HG2 ILE 82 -8.712 -6.523 -6.069 576 HG22 ILE 82 2HG2 ILE 82 -7.667 -5.585 -4.994 577 HG23 ILE 82 3HG2 ILE 82 -6.968 -6.642 -6.182 578 HD11 ILE 82 3HD1 ILE 82 -7.827 -6.151 -2.284 579 HD12 ILE 82 1HD1 ILE 82 -9.221 -5.348 -2.940 580 HD13 ILE 82 2HD1 ILE 82 -9.412 -6.422 -1.548 581 H LYS 83 H LYS 83 -5.617 -9.757 -5.537 582 HA LYS 83 HA LYS 83 -5.609 -8.929 -8.253 583 HB2 LYS 83 2HB LYS 83 -3.608 -8.727 -7.185 584 HB3 LYS 83 3HB LYS 83 -3.595 -10.369 -6.537 585 HG2 LYS 83 2HG LYS 83 -3.129 -11.393 -8.611 586 HG3 LYS 83 3HG LYS 83 -3.435 -9.819 -9.407 587 HD2 LYS 83 2HD LYS 83 -1.459 -8.960 -7.848 588 HD3 LYS 83 3HD LYS 83 -1.094 -10.677 -7.705 589 HE2 LYS 83 2HE LYS 83 -0.748 -10.900 -10.086 590 HE3 LYS 83 3HE LYS 83 -1.603 -9.462 -10.516 591 HZ1 LYS 83 3HZ LYS 83 0.694 -9.167 -10.558 592 HZ2 LYS 83 1HZ LYS 83 0.158 -8.127 -9.454 593 HZ3 LYS 83 2HZ LYS 83 0.940 -9.362 -8.907 594 H ALA 84 H ALA 84 -5.966 -12.102 -6.746 595 HA ALA 84 HA ALA 84 -6.082 -13.681 -9.180 596 HB1 ALA 84 1HB ALA 84 -7.444 -15.220 -7.901 597 HB2 ALA 84 2HB ALA 84 -5.843 -15.062 -7.266 598 HB3 ALA 84 3HB ALA 84 -7.213 -14.250 -6.425 599 H GLY 85 H GLY 85 -8.719 -12.208 -7.191 600 HA2 GLY 85 2HA GLY 85 -9.548 -10.749 -9.256 601 HA3 GLY 85 3HA GLY 85 -10.277 -12.231 -9.790 602 H GLY 86 H GLY 86 -11.613 -9.895 -9.237 603 HA2 GLY 86 2HA GLY 86 -14.138 -10.813 -8.480 604 HA3 GLY 86 3HA GLY 86 -13.286 -10.418 -6.936 605 H TRP 87 H TRP 87 -11.806 -8.119 -8.503 606 HA TRP 87 HA TRP 87 -14.085 -6.253 -8.170 607 HB2 TRP 87 2HB TRP 87 -11.244 -6.193 -7.041 608 HB3 TRP 87 3HB TRP 87 -12.283 -4.837 -6.797 609 HD1 TRP 87 1HD TRP 87 -14.426 -5.068 -5.230 610 HE1 TRP 87 1HE TRP 87 -15.220 -6.998 -3.582 611 HE3 TRP 87 3HE TRP 87 -10.760 -8.559 -5.973 612 HZ2 TRP 87 2HZ TRP 87 -14.287 -9.248 -2.573 613 HZ3 TRP 87 3HZ TRP 87 -10.576 -10.454 -4.500 614 HH2 TRP 87 2HH TRP 87 -12.179 -10.856 -2.696 615 HN1 NH2 88 2HN NH2 88 -11.902 -5.649 -11.407 616 HN2 NH2 88 H NH2 88 -11.877 -7.113 -10.557 Start of MODEL 7 1 H1 ACE 1 3HH3 ACE 1 -26.500 -3.930 -4.398 2 H2 ACE 1 1HH3 ACE 1 -25.241 -4.374 -3.208 3 H3 ACE 1 2HH3 ACE 1 -26.101 -2.794 -3.098 4 H ALA 2 H ALA 2 -23.486 -2.879 -2.863 5 HA ALA 2 HA ALA 2 -21.598 -2.188 -3.295 6 HB1 ALA 2 1HB ALA 2 -20.538 -3.391 -5.010 7 HB2 ALA 2 2HB ALA 2 -21.874 -4.292 -4.289 8 HB3 ALA 2 3HB ALA 2 -22.055 -3.530 -5.897 9 H LYS 3 H LYS 3 -23.806 -0.340 -4.738 10 HA LYS 3 HA LYS 3 -22.509 0.689 -6.994 11 HB2 LYS 3 2HB LYS 3 -24.941 1.021 -6.206 12 HB3 LYS 3 3HB LYS 3 -24.385 2.254 -5.161 13 HG2 LYS 3 2HG LYS 3 -23.566 3.513 -7.272 14 HG3 LYS 3 3HG LYS 3 -23.944 2.069 -8.235 15 HD2 LYS 3 2HD LYS 3 -26.272 2.305 -8.004 16 HD3 LYS 3 3HD LYS 3 -26.109 3.440 -6.674 17 HE2 LYS 3 2HE LYS 3 -25.016 5.088 -8.264 18 HE3 LYS 3 3HE LYS 3 -25.236 3.842 -9.514 19 HZ1 LYS 3 3HZ LYS 3 -27.561 3.991 -9.073 20 HZ2 LYS 3 1HZ LYS 3 -27.333 5.381 -8.104 21 HZ3 LYS 3 2HZ LYS 3 -26.927 5.285 -9.766 22 H ALA 4 H ALA 4 -21.725 1.387 -3.849 23 HA ALA 4 HA ALA 4 -20.008 3.696 -4.717 24 HB1 ALA 4 1HB ALA 4 -20.670 2.812 -1.862 25 HB2 ALA 4 2HB ALA 4 -19.598 4.138 -2.246 26 HB3 ALA 4 3HB ALA 4 -21.229 4.263 -2.816 27 H ALA 5 H ALA 5 -19.737 0.705 -2.981 28 HA ALA 5 HA ALA 5 -17.115 0.261 -2.763 29 HB1 ALA 5 1HB ALA 5 -19.133 -1.986 -3.650 30 HB2 ALA 5 2HB ALA 5 -17.498 -2.093 -2.867 31 HB3 ALA 5 3HB ALA 5 -18.880 -1.438 -1.984 32 H ALA 6 H ALA 6 -18.887 -0.860 -5.487 33 HA ALA 6 HA ALA 6 -16.515 -1.387 -7.218 34 HB1 ALA 6 1HB ALA 6 -18.261 -2.007 -8.822 35 HB2 ALA 6 2HB ALA 6 -18.492 -2.866 -7.290 36 HB3 ALA 6 3HB ALA 6 -19.539 -1.482 -7.751 37 H ALA 7 H ALA 7 -16.912 1.170 -6.283 38 HA ALA 7 HA ALA 7 -16.113 2.396 -8.940 39 HB1 ALA 7 1HB ALA 7 -17.555 4.083 -6.715 40 HB2 ALA 7 2HB ALA 7 -17.098 4.549 -8.293 41 HB3 ALA 7 3HB ALA 7 -18.419 3.301 -8.069 42 H ALA 8 H ALA 8 -15.986 2.712 -5.510 43 HA ALA 8 HA ALA 8 -13.266 3.841 -5.371 44 HB1 ALA 8 1HB ALA 8 -14.957 3.988 -3.405 45 HB2 ALA 8 2HB ALA 8 -14.573 2.250 -3.065 46 HB3 ALA 8 3HB ALA 8 -13.293 3.439 -3.105 47 H ILE 9 H ILE 9 -14.226 0.569 -4.421 48 HA ILE 9 HA ILE 9 -11.596 -0.550 -4.513 49 HB ILE 9 HB ILE 9 -14.313 -1.629 -4.682 50 HG12 ILE 9 2HG1 ILE 9 -13.883 -2.603 -2.412 51 HG13 ILE 9 3HG1 ILE 9 -12.242 -1.964 -2.437 52 HG21 ILE 9 1HG2 ILE 9 -13.378 -3.364 -5.651 53 HG22 ILE 9 2HG2 ILE 9 -11.760 -3.203 -4.878 54 HG23 ILE 9 3HG2 ILE 9 -13.172 -3.862 -4.076 55 HD11 ILE 9 3HD1 ILE 9 -13.977 -0.694 -0.958 56 HD12 ILE 9 1HD1 ILE 9 -12.910 0.203 -2.138 57 HD13 ILE 9 2HD1 ILE 9 -14.625 -0.163 -2.507 58 H LYS 10 H LYS 10 -14.128 -0.179 -7.143 59 HA LYS 10 HA LYS 10 -13.230 -1.778 -9.074 60 HB2 LYS 10 2HB LYS 10 -15.335 -0.684 -8.851 61 HB3 LYS 10 3HB LYS 10 -14.686 0.828 -9.341 62 HG2 LYS 10 2HG LYS 10 -15.560 -0.071 -11.300 63 HG3 LYS 10 3HG LYS 10 -13.843 -0.401 -11.466 64 HD2 LYS 10 2HD LYS 10 -14.114 -2.712 -10.996 65 HD3 LYS 10 3HD LYS 10 -15.807 -2.648 -10.629 66 HE2 LYS 10 2HE LYS 10 -14.852 -1.506 -13.216 67 HE3 LYS 10 3HE LYS 10 -15.226 -3.213 -13.029 68 HZ1 LYS 10 3HZ LYS 10 -17.052 -0.991 -12.741 69 HZ2 LYS 10 1HZ LYS 10 -17.093 -2.387 -13.796 70 HZ3 LYS 10 2HZ LYS 10 -17.382 -2.390 -12.141 71 H ALA 11 H ALA 11 -12.110 1.732 -8.381 72 HA ALA 11 HA ALA 11 -10.365 1.730 -10.615 73 HB1 ALA 11 1HB ALA 11 -9.613 3.862 -9.444 74 HB2 ALA 11 2HB ALA 11 -11.425 3.795 -9.626 75 HB3 ALA 11 3HB ALA 11 -10.660 3.473 -8.127 76 H ILE 12 H ILE 12 -9.800 1.597 -7.000 77 HA ILE 12 HA ILE 12 -7.018 1.287 -7.236 78 HB ILE 12 HB ILE 12 -7.018 0.340 -4.999 79 HG12 ILE 12 2HG1 ILE 12 -9.646 1.415 -4.305 80 HG13 ILE 12 3HG1 ILE 12 -9.734 0.074 -5.466 81 HG21 ILE 12 1HG2 ILE 12 -6.456 2.573 -5.534 82 HG22 ILE 12 2HG2 ILE 12 -8.098 3.175 -5.209 83 HG23 ILE 12 3HG2 ILE 12 -7.104 2.500 -3.929 84 HD11 ILE 12 3HD1 ILE 12 -8.711 -1.457 -4.037 85 HD12 ILE 12 1HD1 ILE 12 -7.981 -0.240 -3.101 86 HD13 ILE 12 2HD1 ILE 12 -9.736 -0.389 -2.871 87 H ALA 13 H ALA 13 -9.480 -1.300 -6.985 88 HA ALA 13 HA ALA 13 -7.591 -3.413 -6.805 89 HB1 ALA 13 1HB ALA 13 -10.004 -3.592 -6.407 90 HB2 ALA 13 2HB ALA 13 -10.171 -3.726 -8.188 91 HB3 ALA 13 3HB ALA 13 -9.304 -4.943 -7.342 92 H ALA 14 H ALA 14 -8.828 -1.696 -9.848 93 HA ALA 14 HA ALA 14 -7.481 -3.477 -11.723 94 HB1 ALA 14 1HB ALA 14 -7.792 -0.473 -12.118 95 HB2 ALA 14 2HB ALA 14 -7.511 -1.681 -13.248 96 HB3 ALA 14 3HB ALA 14 -9.092 -1.513 -12.221 97 H ILE 15 H ILE 15 -6.448 -0.662 -9.686 98 HA ILE 15 HA ILE 15 -3.814 -0.807 -11.004 99 HB ILE 15 HB ILE 15 -4.083 0.253 -8.218 100 HG12 ILE 15 2HG1 ILE 15 -5.818 1.473 -8.879 101 HG13 ILE 15 3HG1 ILE 15 -4.452 2.524 -9.250 102 HG21 ILE 15 1HG2 ILE 15 -2.582 1.271 -10.645 103 HG22 ILE 15 2HG2 ILE 15 -2.408 1.886 -8.974 104 HG23 ILE 15 3HG2 ILE 15 -1.863 0.288 -9.286 105 HD11 ILE 15 3HD1 ILE 15 -4.740 2.335 -11.574 106 HD12 ILE 15 1HD1 ILE 15 -5.896 0.966 -11.390 107 HD13 ILE 15 2HD1 ILE 15 -6.230 2.692 -10.915 108 H ILE 16 H ILE 16 -4.976 -1.803 -7.849 109 HA ILE 16 HA ILE 16 -2.694 -3.172 -7.000 110 HB ILE 16 HB ILE 16 -5.569 -3.196 -6.032 111 HG12 ILE 16 2HG1 ILE 16 -2.981 -2.262 -4.830 112 HG13 ILE 16 3HG1 ILE 16 -4.003 -1.207 -5.789 113 HG21 ILE 16 1HG2 ILE 16 -4.565 -5.457 -5.773 114 HG22 ILE 16 2HG2 ILE 16 -3.331 -4.847 -4.768 115 HG23 ILE 16 3HG2 ILE 16 -4.958 -4.490 -4.216 116 HD11 ILE 16 3HD1 ILE 16 -4.423 -2.202 -3.068 117 HD12 ILE 16 1HD1 ILE 16 -4.769 -0.627 -3.868 118 HD13 ILE 16 2HD1 ILE 16 -5.904 -1.973 -4.083 119 H LYS 17 H LYS 17 -5.188 -4.373 -9.020 120 HA LYS 17 HA LYS 17 -3.855 -6.983 -9.125 121 HB2 LYS 17 2HB LYS 17 -6.362 -6.523 -9.652 122 HB3 LYS 17 3HB LYS 17 -5.761 -5.777 -11.141 123 HG2 LYS 17 2HG LYS 17 -4.706 -8.527 -10.563 124 HG3 LYS 17 3HG LYS 17 -6.479 -8.378 -10.923 125 HD2 LYS 17 2HD LYS 17 -6.063 -7.235 -12.959 126 HD3 LYS 17 3HD LYS 17 -4.369 -7.552 -12.844 127 HE2 LYS 17 2HE LYS 17 -4.825 -10.011 -12.945 128 HE3 LYS 17 3HE LYS 17 -6.564 -9.625 -12.890 129 HZ1 LYS 17 3HZ LYS 17 -6.076 -8.325 -15.029 130 HZ2 LYS 17 1HZ LYS 17 -4.728 -9.141 -15.141 131 HZ3 LYS 17 2HZ LYS 17 -6.110 -9.966 -15.120 132 H ALA 18 H ALA 18 -3.767 -4.141 -11.235 133 HA ALA 18 HA ALA 18 -1.960 -5.282 -13.073 134 HB1 ALA 18 1HB ALA 18 -2.706 -2.367 -12.481 135 HB2 ALA 18 2HB ALA 18 -1.752 -2.960 -13.855 136 HB3 ALA 18 3HB ALA 18 -3.369 -3.451 -13.719 137 H GLY 19 H GLY 19 -1.521 -3.874 -9.990 138 HA2 GLY 19 2HA GLY 19 1.352 -3.360 -10.148 139 HA3 GLY 19 3HA GLY 19 0.272 -3.035 -8.757 140 H GLY 20 H GLY 20 2.247 -3.720 -7.650 141 HA2 GLY 20 2HA GLY 20 2.545 -6.633 -7.557 142 HA3 GLY 20 3HA GLY 20 3.733 -5.414 -7.189 143 H TRP 21 H TRP 21 0.578 -4.860 -5.609 144 HA TRP 21 HA TRP 21 2.010 -4.842 -3.344 145 HB2 TRP 21 2HB TRP 21 -0.891 -4.634 -3.926 146 HB3 TRP 21 3HB TRP 21 -0.444 -4.733 -2.246 147 HD1 TRP 21 1HD TRP 21 0.808 -2.514 -1.264 148 HE1 TRP 21 1HE TRP 21 0.955 -0.032 -2.140 149 HE3 TRP 21 3HE TRP 21 -0.951 -3.318 -5.869 150 HZ2 TRP 21 2HZ TRP 21 0.522 1.234 -4.813 151 HZ3 TRP 21 3HZ TRP 21 -1.438 -1.405 -7.485 152 HH2 TRP 21 2HH TRP 21 -0.575 0.790 -6.963 153 HN1 NH2 22 2HN NH2 22 0.479 -8.678 -3.293 154 HN2 NH2 22 H NH2 22 0.784 -7.675 -4.698 155 H1 ACE 23 3HH3 ACE 23 8.193 -1.470 2.790 156 H2 ACE 23 1HH3 ACE 23 7.417 -3.040 2.682 157 H3 ACE 23 2HH3 ACE 23 8.406 -2.327 1.324 158 H ALA 24 H ALA 24 6.683 -0.013 2.433 159 HA ALA 24 HA ALA 24 4.089 -0.502 0.953 160 HB1 ALA 24 1HB ALA 24 2.629 0.384 2.672 161 HB2 ALA 24 2HB ALA 24 3.468 -1.014 3.275 162 HB3 ALA 24 3HB ALA 24 4.012 0.624 3.722 163 H LYS 25 H LYS 25 6.170 0.878 -0.102 164 HA LYS 25 HA LYS 25 5.965 3.671 0.101 165 HB2 LYS 25 2HB LYS 25 7.814 2.420 -1.003 166 HB3 LYS 25 3HB LYS 25 6.863 2.262 -2.441 167 HG2 LYS 25 2HG LYS 25 6.512 4.766 -2.414 168 HG3 LYS 25 3HG LYS 25 7.514 4.860 -1.052 169 HD2 LYS 25 2HD LYS 25 9.463 4.193 -2.596 170 HD3 LYS 25 3HD LYS 25 8.331 3.549 -3.807 171 HE2 LYS 25 2HE LYS 25 7.469 5.555 -4.449 172 HE3 LYS 25 3HE LYS 25 8.074 6.382 -3.066 173 HZ1 LYS 25 3HZ LYS 25 9.192 6.496 -5.490 174 HZ2 LYS 25 1HZ LYS 25 10.177 6.543 -4.210 175 HZ3 LYS 25 2HZ LYS 25 9.900 5.159 -5.092 176 H ALA 26 H ALA 26 4.565 1.730 -2.540 177 HA ALA 26 HA ALA 26 3.044 3.973 -3.722 178 HB1 ALA 26 1HB ALA 26 4.194 2.143 -4.952 179 HB2 ALA 26 2HB ALA 26 2.815 1.091 -4.357 180 HB3 ALA 26 3HB ALA 26 2.456 2.466 -5.390 181 H ALA 27 H ALA 27 2.446 1.619 -1.360 182 HA ALA 27 HA ALA 27 -0.381 1.407 -1.582 183 HB1 ALA 27 1HB ALA 27 1.463 1.520 0.855 184 HB2 ALA 27 2HB ALA 27 -0.158 0.806 0.913 185 HB3 ALA 27 3HB ALA 27 1.084 -0.011 -0.048 186 H ALA 28 H ALA 28 1.575 3.846 0.345 187 HA ALA 28 HA ALA 28 -0.798 5.349 0.873 188 HB1 ALA 28 1HB ALA 28 2.029 6.545 0.992 189 HB2 ALA 28 2HB ALA 28 0.584 6.811 2.025 190 HB3 ALA 28 3HB ALA 28 1.482 5.296 2.120 191 H ALA 29 H ALA 29 -0.257 5.008 -2.017 192 HA ALA 29 HA ALA 29 -1.261 7.622 -2.676 193 HB1 ALA 29 1HB ALA 29 0.300 5.840 -4.565 194 HB2 ALA 29 2HB ALA 29 -0.463 7.248 -5.061 195 HB3 ALA 29 3HB ALA 29 0.885 7.529 -3.904 196 H ALA 30 H ALA 30 -1.131 4.102 -3.681 197 HA ALA 30 HA ALA 30 -3.618 4.036 -4.814 198 HB1 ALA 30 1HB ALA 30 -2.070 2.367 -4.982 199 HB2 ALA 30 2HB ALA 30 -1.944 2.107 -3.225 200 HB3 ALA 30 3HB ALA 30 -3.470 1.629 -4.087 201 H ILE 31 H ILE 31 -2.964 3.016 -1.556 202 HA ILE 31 HA ILE 31 -5.693 3.133 -0.815 203 HB ILE 31 HB ILE 31 -3.065 2.517 0.547 204 HG12 ILE 31 2HG1 ILE 31 -4.266 0.467 1.118 205 HG13 ILE 31 3HG1 ILE 31 -5.466 0.945 -0.033 206 HG21 ILE 31 1HG2 ILE 31 -4.276 3.802 2.240 207 HG22 ILE 31 2HG2 ILE 31 -5.665 2.770 2.007 208 HG23 ILE 31 3HG2 ILE 31 -4.237 2.065 2.700 209 HD11 ILE 31 3HD1 ILE 31 -2.540 0.172 -0.454 210 HD12 ILE 31 1HD1 ILE 31 -3.859 -0.693 -0.977 211 HD13 ILE 31 2HD1 ILE 31 -3.435 0.951 -1.758 212 H LYS 32 H LYS 32 -3.199 5.674 -0.341 213 HA LYS 32 HA LYS 32 -4.625 6.963 1.592 214 HB2 LYS 32 2HB LYS 32 -2.231 7.290 1.038 215 HB3 LYS 32 3HB LYS 32 -2.672 8.160 -0.400 216 HG2 LYS 32 2HG LYS 32 -3.827 9.894 1.039 217 HG3 LYS 32 3HG LYS 32 -3.466 8.912 2.458 218 HD2 LYS 32 2HD LYS 32 -1.037 9.157 2.058 219 HD3 LYS 32 3HD LYS 32 -1.400 10.011 0.547 220 HE2 LYS 32 2HE LYS 32 -2.413 11.876 1.845 221 HE3 LYS 32 3HE LYS 32 -2.027 11.012 3.340 222 HZ1 LYS 32 3HZ LYS 32 -0.299 12.629 2.834 223 HZ2 LYS 32 1HZ LYS 32 0.222 11.178 2.928 224 HZ3 LYS 32 2HZ LYS 32 0.095 11.962 1.459 225 H ALA 33 H ALA 33 -5.170 7.199 -1.793 226 HA ALA 33 HA ALA 33 -7.113 9.362 -1.683 227 HB1 ALA 33 1HB ALA 33 -5.954 8.476 -3.729 228 HB2 ALA 33 2HB ALA 33 -6.810 6.916 -3.572 229 HB3 ALA 33 3HB ALA 33 -7.683 8.414 -3.910 230 H ILE 34 H ILE 34 -7.734 5.721 -1.773 231 HA ILE 34 HA ILE 34 -10.447 6.067 -1.140 232 HB ILE 34 HB ILE 34 -10.345 3.553 -0.545 233 HG12 ILE 34 2HG1 ILE 34 -7.633 3.529 -1.768 234 HG13 ILE 34 3HG1 ILE 34 -7.806 3.705 -0.034 235 HG21 ILE 34 1HG2 ILE 34 -10.292 3.016 -2.915 236 HG22 ILE 34 2HG2 ILE 34 -10.947 4.611 -2.740 237 HG23 ILE 34 3HG2 ILE 34 -9.238 4.341 -3.241 238 HD11 ILE 34 3HD1 ILE 34 -8.636 1.440 0.206 239 HD12 ILE 34 1HD1 ILE 34 -9.056 1.455 -1.609 240 HD13 ILE 34 2HD1 ILE 34 -7.441 1.369 -1.065 241 H ALA 35 H ALA 35 -7.732 5.820 1.275 242 HA ALA 35 HA ALA 35 -9.437 4.710 3.154 243 HB1 ALA 35 1HB ALA 35 -6.750 4.705 2.924 244 HB2 ALA 35 2HB ALA 35 -6.886 6.328 3.710 245 HB3 ALA 35 3HB ALA 35 -7.408 4.817 4.528 246 H ALA 36 H ALA 36 -8.653 8.165 2.525 247 HA ALA 36 HA ALA 36 -9.920 8.976 5.060 248 HB1 ALA 36 1HB ALA 36 -8.407 10.427 3.988 249 HB2 ALA 36 2HB ALA 36 -9.572 10.652 2.556 250 HB3 ALA 36 3HB ALA 36 -10.096 11.129 4.119 251 H ILE 37 H ILE 37 -11.026 8.203 1.907 252 HA ILE 37 HA ILE 37 -13.763 8.919 2.334 253 HB ILE 37 HB ILE 37 -12.310 7.384 0.203 254 HG12 ILE 37 2HG1 ILE 37 -13.529 9.226 -1.105 255 HG13 ILE 37 3HG1 ILE 37 -14.070 9.906 0.344 256 HG21 ILE 37 1HG2 ILE 37 -14.435 6.226 0.298 257 HG22 ILE 37 2HG2 ILE 37 -15.285 7.882 0.282 258 HG23 ILE 37 3HG2 ILE 37 -14.390 7.241 -1.084 259 HD11 ILE 37 3HD1 ILE 37 -11.808 10.529 0.894 260 HD12 ILE 37 1HD1 ILE 37 -11.060 9.434 -0.347 261 HD13 ILE 37 2HD1 ILE 37 -11.966 10.941 -0.784 262 H ILE 38 H ILE 38 -12.248 5.869 2.365 263 HA ILE 38 HA ILE 38 -14.303 4.300 3.222 264 HB ILE 38 HB ILE 38 -11.334 3.894 3.206 265 HG12 ILE 38 2HG1 ILE 38 -13.758 2.723 1.844 266 HG13 ILE 38 3HG1 ILE 38 -12.723 3.891 1.099 267 HG21 ILE 38 1HG2 ILE 38 -12.371 2.425 5.166 268 HG22 ILE 38 2HG2 ILE 38 -13.331 1.744 3.828 269 HG23 ILE 38 3HG2 ILE 38 -11.572 1.541 3.995 270 HD11 ILE 38 3HD1 ILE 38 -10.877 2.131 1.299 271 HD12 ILE 38 1HD1 ILE 38 -12.261 0.946 1.403 272 HD13 ILE 38 2HD1 ILE 38 -12.148 1.931 0.037 273 H LYS 39 H LYS 39 -11.917 5.877 5.351 274 HA LYS 39 HA LYS 39 -13.287 5.581 7.642 275 HB2 LYS 39 2HB LYS 39 -11.097 6.535 7.347 276 HB3 LYS 39 3HB LYS 39 -11.682 8.002 6.731 277 HG2 LYS 39 2HG LYS 39 -12.931 8.168 9.130 278 HG3 LYS 39 3HG LYS 39 -11.830 6.786 9.465 279 HD2 LYS 39 2HD LYS 39 -9.857 8.213 8.730 280 HD3 LYS 39 3HD LYS 39 -11.046 9.558 8.564 281 HE2 LYS 39 2HE LYS 39 -11.783 9.324 10.853 282 HE3 LYS 39 3HE LYS 39 -10.700 7.997 11.139 283 HZ1 LYS 39 3HZ LYS 39 -8.809 9.612 10.938 284 HZ2 LYS 39 1HZ LYS 39 -9.925 10.839 10.618 285 HZ3 LYS 39 2HZ LYS 39 -9.803 10.176 11.936 286 H ALA 40 H ALA 40 -14.048 8.120 5.335 287 HA ALA 40 HA ALA 40 -15.932 9.390 7.166 288 HB1 ALA 40 1HB ALA 40 -16.544 10.712 5.109 289 HB2 ALA 40 2HB ALA 40 -14.757 10.601 5.380 290 HB3 ALA 40 3HB ALA 40 -15.606 9.609 4.142 291 H GLY 41 H GLY 41 -16.373 6.555 5.494 292 HA2 GLY 41 2HA GLY 41 -19.131 6.081 5.979 293 HA3 GLY 41 3HA GLY 41 -18.958 6.909 4.481 294 H GLY 42 H GLY 42 -20.023 4.940 3.988 295 HA2 GLY 42 2HA GLY 42 -20.312 3.252 2.593 296 HA3 GLY 42 3HA GLY 42 -18.662 3.594 2.143 297 H TRP 43 H TRP 43 -17.447 2.407 4.630 298 HA TRP 43 HA TRP 43 -18.194 -0.469 4.106 299 HB2 TRP 43 2HB TRP 43 -15.455 0.845 3.734 300 HB3 TRP 43 3HB TRP 43 -15.896 -0.866 3.632 301 HD1 TRP 43 1HD TRP 43 -17.330 -1.549 1.431 302 HE1 TRP 43 1HE TRP 43 -17.679 -0.316 -0.899 303 HE3 TRP 43 3HE TRP 43 -16.003 3.176 2.661 304 HZ2 TRP 43 2HZ TRP 43 -17.051 2.240 -2.095 305 HZ3 TRP 43 3HZ TRP 43 -16.101 4.969 1.035 306 HH2 TRP 43 2HH TRP 43 -16.629 4.543 -1.422 307 HN1 NH2 44 2HN NH2 44 -16.754 0.585 7.759 308 HN2 NH2 44 H NH2 44 -17.526 1.639 6.702 309 H1 ACE 45 3HH3 ACE 45 -23.666 -8.377 -5.546 310 H2 ACE 45 1HH3 ACE 45 -23.246 -6.685 -5.939 311 H3 ACE 45 2HH3 ACE 45 -22.696 -7.972 -6.942 312 H ALA 46 H ALA 46 -22.890 -7.284 -3.499 313 HA ALA 46 HA ALA 46 -20.181 -6.480 -2.898 314 HB1 ALA 46 1HB ALA 46 -21.122 -5.926 -0.835 315 HB2 ALA 46 2HB ALA 46 -22.012 -5.329 -2.138 316 HB3 ALA 46 3HB ALA 46 -22.625 -6.856 -1.326 317 H LYS 47 H LYS 47 -21.454 -9.732 -3.047 318 HA LYS 47 HA LYS 47 -21.269 -10.785 -0.615 319 HB2 LYS 47 2HB LYS 47 -22.188 -11.842 -2.754 320 HB3 LYS 47 3HB LYS 47 -20.501 -11.993 -3.304 321 HG2 LYS 47 2HG LYS 47 -19.908 -13.429 -1.470 322 HG3 LYS 47 3HG LYS 47 -21.389 -13.076 -0.616 323 HD2 LYS 47 2HD LYS 47 -22.652 -14.308 -2.471 324 HD3 LYS 47 3HD LYS 47 -21.079 -14.733 -3.169 325 HE2 LYS 47 2HE LYS 47 -20.378 -15.891 -1.188 326 HE3 LYS 47 3HE LYS 47 -21.841 -15.363 -0.355 327 HZ1 LYS 47 3HZ LYS 47 -21.857 -17.714 -1.127 328 HZ2 LYS 47 1HZ LYS 47 -23.106 -16.812 -1.630 329 HZ3 LYS 47 2HZ LYS 47 -21.902 -17.252 -2.655 330 H ALA 48 H ALA 48 -18.533 -10.416 -2.956 331 HA ALA 48 HA ALA 48 -16.749 -11.748 -0.973 332 HB1 ALA 48 1HB ALA 48 -16.175 -10.657 -3.748 333 HB2 ALA 48 2HB ALA 48 -15.084 -11.410 -2.602 334 HB3 ALA 48 3HB ALA 48 -16.410 -12.368 -3.307 335 H ALA 49 H ALA 49 -17.436 -8.637 -2.531 336 HA ALA 49 HA ALA 49 -15.339 -6.982 -1.536 337 HB1 ALA 49 1HB ALA 49 -18.115 -5.962 -1.900 338 HB2 ALA 49 2HB ALA 49 -16.480 -5.296 -2.250 339 HB3 ALA 49 3HB ALA 49 -17.116 -6.377 -3.394 340 H ALA 50 H ALA 50 -18.508 -7.271 0.051 341 HA ALA 50 HA ALA 50 -17.305 -6.417 2.509 342 HB1 ALA 50 1HB ALA 50 -20.065 -7.656 2.229 343 HB2 ALA 50 2HB ALA 50 -19.538 -6.417 3.374 344 HB3 ALA 50 3HB ALA 50 -19.773 -5.960 1.677 345 H ALA 51 H ALA 51 -16.198 -8.595 1.546 346 HA ALA 51 HA ALA 51 -15.986 -9.931 4.156 347 HB1 ALA 51 1HB ALA 51 -15.039 -12.110 2.937 348 HB2 ALA 51 2HB ALA 51 -16.746 -11.644 2.693 349 HB3 ALA 51 3HB ALA 51 -15.476 -11.162 1.570 350 H ALA 52 H ALA 52 -13.970 -9.547 1.361 351 HA ALA 52 HA ALA 52 -11.346 -9.097 2.651 352 HB1 ALA 52 1HB ALA 52 -11.825 -9.626 0.138 353 HB2 ALA 52 2HB ALA 52 -12.710 -8.069 0.047 354 HB3 ALA 52 3HB ALA 52 -10.951 -8.177 0.388 355 H ILE 53 H ILE 53 -13.814 -6.606 1.608 356 HA ILE 53 HA ILE 53 -12.059 -4.667 2.867 357 HB ILE 53 HB ILE 53 -14.684 -4.704 1.394 358 HG12 ILE 53 2HG1 ILE 53 -13.336 -3.142 -0.108 359 HG13 ILE 53 3HG1 ILE 53 -11.929 -3.238 0.770 360 HG21 ILE 53 1HG2 ILE 53 -14.822 -2.324 1.437 361 HG22 ILE 53 2HG2 ILE 53 -15.257 -3.259 2.854 362 HG23 ILE 53 3HG2 ILE 53 -13.658 -2.381 2.819 363 HD11 ILE 53 3HD1 ILE 53 -13.303 -5.640 -0.414 364 HD12 ILE 53 1HD1 ILE 53 -12.187 -4.562 -1.346 365 HD13 ILE 53 2HD1 ILE 53 -11.577 -5.580 0.022 366 H LYS 54 H LYS 54 -15.193 -6.287 3.754 367 HA LYS 54 HA LYS 54 -15.854 -4.792 5.937 368 HB2 LYS 54 2HB LYS 54 -17.203 -6.471 4.922 369 HB3 LYS 54 3HB LYS 54 -16.153 -7.721 5.550 370 HG2 LYS 54 2HG LYS 54 -16.702 -6.866 7.868 371 HG3 LYS 54 3HG LYS 54 -17.885 -5.788 7.157 372 HD2 LYS 54 2HD LYS 54 -19.022 -7.680 8.118 373 HD3 LYS 54 3HD LYS 54 -19.192 -7.779 6.352 374 HE2 LYS 54 2HE LYS 54 -17.311 -9.243 6.114 375 HE3 LYS 54 3HE LYS 54 -17.024 -9.399 7.809 376 HZ1 LYS 54 3HZ LYS 54 -19.092 -10.127 8.180 377 HZ2 LYS 54 1HZ LYS 54 -19.559 -10.070 6.545 378 HZ3 LYS 54 2HZ LYS 54 -18.589 -11.192 7.039 379 H ALA 55 H ALA 55 -13.727 -7.434 5.908 380 HA ALA 55 HA ALA 55 -12.440 -7.312 8.374 381 HB1 ALA 55 1HB ALA 55 -11.157 -7.921 5.761 382 HB2 ALA 55 2HB ALA 55 -10.606 -8.411 7.454 383 HB3 ALA 55 3HB ALA 55 -12.013 -9.037 6.663 384 H ILE 56 H ILE 56 -10.843 -5.702 5.595 385 HA ILE 56 HA ILE 56 -9.091 -4.357 7.245 386 HB ILE 56 HB ILE 56 -8.561 -2.865 5.240 387 HG12 ILE 56 2HG1 ILE 56 -10.394 -4.695 3.667 388 HG13 ILE 56 3HG1 ILE 56 -10.887 -3.056 4.142 389 HG21 ILE 56 1HG2 ILE 56 -7.336 -4.399 4.094 390 HG22 ILE 56 2HG2 ILE 56 -7.383 -4.774 5.804 391 HG23 ILE 56 3HG2 ILE 56 -8.410 -5.762 4.714 392 HD11 ILE 56 3HD1 ILE 56 -8.622 -2.196 3.182 393 HD12 ILE 56 1HD1 ILE 56 -8.697 -3.799 2.301 394 HD13 ILE 56 2HD1 ILE 56 -9.947 -2.582 2.152 395 H ALA 57 H ALA 57 -12.250 -3.280 6.227 396 HA ALA 57 HA ALA 57 -11.592 -0.560 6.321 397 HB1 ALA 57 1HB ALA 57 -13.886 -0.151 5.693 398 HB2 ALA 57 2HB ALA 57 -13.376 -1.701 5.055 399 HB3 ALA 57 3HB ALA 57 -14.349 -1.681 6.550 400 H ALA 58 H ALA 58 -12.879 -2.684 8.921 401 HA ALA 58 HA ALA 58 -13.450 -0.829 11.007 402 HB1 ALA 58 1HB ALA 58 -14.203 -3.033 11.394 403 HB2 ALA 58 2HB ALA 58 -12.660 -3.772 10.735 404 HB3 ALA 58 3HB ALA 58 -12.658 -3.077 12.271 405 H ILE 59 H ILE 59 -10.622 -2.650 10.208 406 HA ILE 59 HA ILE 59 -8.863 -1.463 12.231 407 HB ILE 59 HB ILE 59 -8.359 -3.035 9.727 408 HG12 ILE 59 2HG1 ILE 59 -7.451 -4.663 11.390 409 HG13 ILE 59 3HG1 ILE 59 -7.958 -3.601 12.645 410 HG21 ILE 59 1HG2 ILE 59 -6.271 -2.083 11.701 411 HG22 ILE 59 2HG2 ILE 59 -5.974 -3.341 10.436 412 HG23 ILE 59 3HG2 ILE 59 -6.298 -1.680 9.967 413 HD11 ILE 59 3HD1 ILE 59 -9.358 -5.686 12.141 414 HD12 ILE 59 1HD1 ILE 59 -10.177 -4.007 12.133 415 HD13 ILE 59 2HD1 ILE 59 -9.806 -4.939 10.599 416 H ILE 60 H ILE 60 -9.020 -0.877 8.690 417 HA ILE 60 HA ILE 60 -7.288 1.253 8.541 418 HB ILE 60 HB ILE 60 -9.630 0.477 7.091 419 HG12 ILE 60 2HG1 ILE 60 -6.549 0.488 6.689 420 HG13 ILE 60 3HG1 ILE 60 -7.594 -0.940 6.903 421 HG21 ILE 60 1HG2 ILE 60 -8.015 2.931 6.584 422 HG22 ILE 60 2HG2 ILE 60 -8.852 2.142 5.273 423 HG23 ILE 60 3HG2 ILE 60 -9.754 2.724 6.645 424 HD11 ILE 60 3HD1 ILE 60 -8.641 -0.413 4.609 425 HD12 ILE 60 1HD1 ILE 60 -7.226 0.704 4.428 426 HD13 ILE 60 2HD1 ILE 60 -7.065 -1.045 4.662 427 H LYS 61 H LYS 61 -10.813 1.597 9.532 428 HA LYS 61 HA LYS 61 -10.570 4.470 9.523 429 HB2 LYS 61 2HB LYS 61 -12.688 4.680 10.089 430 HB3 LYS 61 3HB LYS 61 -12.461 3.285 9.011 431 HG2 LYS 61 2HG LYS 61 -12.972 1.758 10.915 432 HG3 LYS 61 3HG LYS 61 -13.082 3.195 11.986 433 HD2 LYS 61 2HD LYS 61 -14.852 4.162 10.597 434 HD3 LYS 61 3HD LYS 61 -15.041 2.688 9.690 435 HE2 LYS 61 2HE LYS 61 -15.406 1.365 11.721 436 HE3 LYS 61 3HE LYS 61 -15.290 2.828 12.716 437 HZ1 LYS 61 3HZ LYS 61 -17.097 3.747 11.224 438 HZ2 LYS 61 1HZ LYS 61 -17.432 2.229 10.865 439 HZ3 LYS 61 2HZ LYS 61 -17.382 2.694 12.457 440 H ALA 62 H ALA 62 -10.197 2.076 12.050 441 HA ALA 62 HA ALA 62 -9.589 3.791 14.243 442 HB1 ALA 62 1HB ALA 62 -8.904 1.648 15.308 443 HB2 ALA 62 2HB ALA 62 -10.430 1.538 14.433 444 HB3 ALA 62 3HB ALA 62 -9.009 0.984 13.579 445 H GLY 63 H GLY 63 -7.714 2.830 11.657 446 HA2 GLY 63 2HA GLY 63 -5.154 3.098 12.952 447 HA3 GLY 63 3HA GLY 63 -5.402 2.575 11.309 448 H GLY 64 H GLY 64 -3.916 3.717 10.414 449 HA2 GLY 64 2HA GLY 64 -4.266 6.616 10.181 450 HA3 GLY 64 3HA GLY 64 -2.760 5.928 10.685 451 H TRP 65 H TRP 65 -4.894 4.826 7.953 452 HA TRP 65 HA TRP 65 -2.791 5.110 5.943 453 HB2 TRP 65 2HB TRP 65 -5.658 4.012 5.951 454 HB3 TRP 65 3HB TRP 65 -4.615 4.197 4.509 455 HD1 TRP 65 1HD TRP 65 -2.657 2.691 4.180 456 HE1 TRP 65 1HE TRP 65 -1.947 0.348 5.149 457 HE3 TRP 65 3HE TRP 65 -5.512 2.641 8.290 458 HZ2 TRP 65 2HZ TRP 65 -2.316 -1.102 7.630 459 HZ3 TRP 65 3HZ TRP 65 -5.628 0.633 9.798 460 HH2 TRP 65 2HH TRP 65 -3.922 -1.159 9.502 461 HN1 NH2 66 2HN NH2 66 -5.329 8.172 5.762 462 HN2 NH2 66 H NH2 66 -5.589 6.926 7.006 463 H1 ACE 67 3HH3 ACE 67 5.428 3.729 9.179 464 H2 ACE 67 1HH3 ACE 67 4.807 3.177 10.810 465 H3 ACE 67 2HH3 ACE 67 6.254 2.486 10.104 466 H ALA 68 H ALA 68 6.051 1.423 7.904 467 HA ALA 68 HA ALA 68 3.664 0.833 6.690 468 HB1 ALA 68 1HB ALA 68 6.275 -0.545 6.436 469 HB2 ALA 68 2HB ALA 68 5.003 -0.903 5.402 470 HB3 ALA 68 3HB ALA 68 5.526 0.847 5.507 471 H LYS 69 H LYS 69 4.951 -0.741 9.600 472 HA LYS 69 HA LYS 69 4.506 -3.324 9.596 473 HB2 LYS 69 2HB LYS 69 5.490 -2.112 11.358 474 HB3 LYS 69 3HB LYS 69 3.997 -1.286 11.749 475 HG2 LYS 69 2HG LYS 69 4.366 -2.892 13.407 476 HG3 LYS 69 3HG LYS 69 2.979 -3.391 12.450 477 HD2 LYS 69 2HD LYS 69 4.139 -5.250 11.506 478 HD3 LYS 69 3HD LYS 69 5.697 -4.489 11.877 479 HE2 LYS 69 2HE LYS 69 5.503 -5.966 13.752 480 HE3 LYS 69 3HE LYS 69 4.683 -4.532 14.391 481 HZ1 LYS 69 3HZ LYS 69 2.604 -5.400 13.923 482 HZ2 LYS 69 1HZ LYS 69 3.288 -6.710 13.045 483 HZ3 LYS 69 2HZ LYS 69 3.511 -6.495 14.673 484 H ALA 70 H ALA 70 2.045 -0.771 9.402 485 HA ALA 70 HA ALA 70 -0.150 -2.557 10.113 486 HB1 ALA 70 1HB ALA 70 -0.084 0.364 9.447 487 HB2 ALA 70 2HB ALA 70 -1.464 -0.592 10.066 488 HB3 ALA 70 3HB ALA 70 -0.008 -0.360 11.076 489 H ALA 71 H ALA 71 1.045 -0.360 7.260 490 HA ALA 71 HA ALA 71 -0.984 -0.979 5.536 491 HB1 ALA 71 1HB ALA 71 1.797 -0.289 4.882 492 HB2 ALA 71 2HB ALA 71 0.408 -0.212 3.765 493 HB3 ALA 71 3HB ALA 71 0.456 0.881 5.151 494 H ALA 72 H ALA 72 2.311 -2.565 5.865 495 HA ALA 72 HA ALA 72 1.659 -4.328 3.639 496 HB1 ALA 72 1HB ALA 72 3.832 -3.413 3.905 497 HB2 ALA 72 2HB ALA 72 4.077 -4.143 5.429 498 HB3 ALA 72 3HB ALA 72 3.980 -5.137 3.859 499 H ALA 73 H ALA 73 0.563 -4.566 6.691 500 HA ALA 73 HA ALA 73 0.265 -7.484 6.436 501 HB1 ALA 73 1HB ALA 73 -0.629 -5.807 8.865 502 HB2 ALA 73 2HB ALA 73 -0.272 -7.605 8.641 503 HB3 ALA 73 3HB ALA 73 1.035 -6.394 8.604 504 H ALA 74 H ALA 74 -1.624 -4.540 7.015 505 HA ALA 74 HA ALA 74 -4.295 -5.360 6.389 506 HB1 ALA 74 1HB ALA 74 -4.671 -3.123 5.809 507 HB2 ALA 74 2HB ALA 74 -4.073 -3.382 7.479 508 HB3 ALA 74 3HB ALA 74 -3.003 -2.677 6.199 509 H ILE 75 H ILE 75 -2.135 -3.809 4.202 510 HA ILE 75 HA ILE 75 -3.931 -4.260 2.029 511 HB ILE 75 HB ILE 75 -1.223 -3.059 2.216 512 HG12 ILE 75 2HG1 ILE 75 -2.159 -1.096 1.238 513 HG13 ILE 75 3HG1 ILE 75 -3.757 -1.932 1.298 514 HG21 ILE 75 1HG2 ILE 75 -0.701 -3.983 0.256 515 HG22 ILE 75 2HG2 ILE 75 -2.383 -3.919 -0.345 516 HG23 ILE 75 3HG2 ILE 75 -1.420 -2.450 -0.285 517 HD11 ILE 75 3HD1 ILE 75 -3.828 -1.998 3.638 518 HD12 ILE 75 1HD1 ILE 75 -2.203 -1.402 3.823 519 HD13 ILE 75 2HD1 ILE 75 -3.342 -0.299 3.161 520 H LYS 76 H LYS 76 -0.831 -5.803 2.961 521 HA LYS 76 HA LYS 76 -0.639 -7.733 0.838 522 HB2 LYS 76 2HB LYS 76 1.106 -7.124 2.521 523 HB3 LYS 76 3HB LYS 76 0.157 -8.130 3.665 524 HG2 LYS 76 2HG LYS 76 0.552 -10.133 2.443 525 HG3 LYS 76 3HG LYS 76 1.295 -9.218 1.114 526 HD2 LYS 76 2HD LYS 76 2.378 -9.318 3.926 527 HD3 LYS 76 3HD LYS 76 3.015 -10.300 2.661 528 HE2 LYS 76 2HE LYS 76 3.484 -8.068 1.402 529 HE3 LYS 76 3HE LYS 76 3.210 -7.280 2.966 530 HZ1 LYS 76 3HZ LYS 76 5.224 -9.256 2.485 531 HZ2 LYS 76 1HZ LYS 76 5.587 -7.764 2.794 532 HZ3 LYS 76 2HZ LYS 76 4.855 -8.656 3.950 533 H ALA 77 H ALA 77 -2.707 -7.916 3.989 534 HA ALA 77 HA ALA 77 -3.411 -10.504 3.278 535 HB1 ALA 77 1HB ALA 77 -3.408 -9.776 5.777 536 HB2 ALA 77 2HB ALA 77 -4.537 -8.552 5.331 537 HB3 ALA 77 3HB ALA 77 -5.044 -10.188 5.260 538 H ILE 78 H ILE 78 -4.264 -8.071 1.548 539 HA ILE 78 HA ILE 78 -6.932 -9.046 0.705 540 HB ILE 78 HB ILE 78 -7.375 -6.703 0.049 541 HG12 ILE 78 2HG1 ILE 78 -6.743 -5.280 2.259 542 HG13 ILE 78 3HG1 ILE 78 -5.245 -6.043 1.841 543 HG21 ILE 78 1HG2 ILE 78 -8.700 -8.073 1.741 544 HG22 ILE 78 2HG2 ILE 78 -7.498 -7.599 3.072 545 HG23 ILE 78 3HG2 ILE 78 -8.699 -6.528 2.260 546 HD11 ILE 78 3HD1 ILE 78 -5.487 -5.129 -0.543 547 HD12 ILE 78 1HD1 ILE 78 -7.110 -4.690 -0.030 548 HD13 ILE 78 2HD1 ILE 78 -5.801 -3.732 0.557 549 H ALA 79 H ALA 79 -4.195 -7.023 -0.277 550 HA ALA 79 HA ALA 79 -4.605 -6.809 -2.977 551 HB1 ALA 79 1HB ALA 79 -2.889 -5.635 -1.887 552 HB2 ALA 79 2HB ALA 79 -2.044 -7.131 -1.462 553 HB3 ALA 79 3HB ALA 79 -2.178 -6.717 -3.185 554 H ALA 80 H ALA 80 -2.563 -9.515 -1.701 555 HA ALA 80 HA ALA 80 -2.318 -10.730 -4.060 556 HB1 ALA 80 1HB ALA 80 -1.403 -11.499 -1.831 557 HB2 ALA 80 2HB ALA 80 -2.970 -12.374 -1.677 558 HB3 ALA 80 3HB ALA 80 -1.821 -12.784 -2.975 559 H ILE 81 H ILE 81 -5.169 -11.057 -1.922 560 HA ILE 81 HA ILE 81 -6.645 -13.035 -3.475 561 HB ILE 81 HB ILE 81 -7.128 -11.214 -1.105 562 HG12 ILE 81 2HG1 ILE 81 -7.305 -13.613 -0.074 563 HG13 ILE 81 3HG1 ILE 81 -6.257 -14.065 -1.335 564 HG21 ILE 81 1HG2 ILE 81 -9.042 -13.233 -2.264 565 HG22 ILE 81 2HG2 ILE 81 -9.284 -12.370 -0.707 566 HG23 ILE 81 3HG2 ILE 81 -9.192 -11.501 -2.172 567 HD11 ILE 81 3HD1 ILE 81 -5.830 -12.114 0.961 568 HD12 ILE 81 1HD1 ILE 81 -5.002 -13.575 0.766 569 HD13 ILE 81 2HD1 ILE 81 -4.664 -12.267 -0.456 570 H ILE 82 H ILE 82 -6.565 -9.493 -3.137 571 HA ILE 82 HA ILE 82 -8.707 -9.048 -4.797 572 HB ILE 82 HB ILE 82 -6.453 -7.327 -3.853 573 HG12 ILE 82 2HG1 ILE 82 -9.451 -7.563 -3.423 574 HG13 ILE 82 3HG1 ILE 82 -8.081 -7.705 -2.282 575 HG21 ILE 82 1HG2 ILE 82 -6.793 -6.705 -6.115 576 HG22 ILE 82 2HG2 ILE 82 -8.392 -6.101 -5.630 577 HG23 ILE 82 3HG2 ILE 82 -6.871 -5.513 -4.751 578 HD11 ILE 82 3HD1 ILE 82 -9.117 -5.190 -3.561 579 HD12 ILE 82 1HD1 ILE 82 -9.207 -5.585 -1.807 580 HD13 ILE 82 2HD1 ILE 82 -7.647 -5.243 -2.651 581 H LYS 83 H LYS 83 -5.283 -9.283 -5.726 582 HA LYS 83 HA LYS 83 -5.328 -8.729 -8.600 583 HB2 LYS 83 2HB LYS 83 -3.475 -8.214 -7.293 584 HB3 LYS 83 3HB LYS 83 -3.355 -9.895 -6.744 585 HG2 LYS 83 2HG LYS 83 -2.793 -10.690 -8.951 586 HG3 LYS 83 3HG LYS 83 -2.986 -9.056 -9.614 587 HD2 LYS 83 2HD LYS 83 -1.321 -8.224 -7.934 588 HD3 LYS 83 3HD LYS 83 -0.990 -9.837 -7.483 589 HE2 LYS 83 2HE LYS 83 -0.253 -10.241 -9.923 590 HE3 LYS 83 3HE LYS 83 -0.830 -8.606 -10.290 591 HZ1 LYS 83 3HZ LYS 83 1.031 -7.679 -9.392 592 HZ2 LYS 83 1HZ LYS 83 1.291 -9.000 -8.369 593 HZ3 LYS 83 2HZ LYS 83 1.598 -9.135 -9.950 594 H ALA 84 H ALA 84 -5.080 -11.743 -6.665 595 HA ALA 84 HA ALA 84 -5.869 -13.525 -8.752 596 HB1 ALA 84 1HB ALA 84 -4.884 -14.228 -6.699 597 HB2 ALA 84 2HB ALA 84 -6.407 -13.842 -5.891 598 HB3 ALA 84 3HB ALA 84 -6.357 -15.099 -7.166 599 H GLY 85 H GLY 85 -7.862 -11.071 -7.464 600 HA2 GLY 85 2HA GLY 85 -10.312 -12.532 -7.210 601 HA3 GLY 85 3HA GLY 85 -10.023 -10.796 -6.952 602 H GLY 86 H GLY 86 -12.281 -10.812 -7.851 603 HA2 GLY 86 2HA GLY 86 -12.016 -9.904 -10.651 604 HA3 GLY 86 3HA GLY 86 -13.523 -10.503 -9.938 605 H TRP 87 H TRP 87 -11.305 -8.116 -8.445 606 HA TRP 87 HA TRP 87 -13.735 -6.513 -7.858 607 HB2 TRP 87 2HB TRP 87 -10.962 -6.722 -6.851 608 HB3 TRP 87 3HB TRP 87 -11.797 -5.163 -6.708 609 HD1 TRP 87 1HD TRP 87 -14.343 -5.406 -5.346 610 HE1 TRP 87 1HE TRP 87 -14.903 -6.958 -3.267 611 HE3 TRP 87 3HE TRP 87 -10.630 -8.862 -5.635 612 HZ2 TRP 87 2HZ TRP 87 -13.853 -9.151 -1.858 613 HZ3 TRP 87 3HZ TRP 87 -10.454 -10.612 -3.888 614 HH2 TRP 87 2HH TRP 87 -11.985 -10.813 -2.139 615 HN1 NH2 88 2HN NH2 88 -11.492 -4.423 -10.460 616 HN2 NH2 88 H NH2 88 -11.176 -6.153 -10.254 Start of MODEL 8 1 H1 ACE 1 3HH3 ACE 1 -25.847 -4.026 -5.824 2 H2 ACE 1 1HH3 ACE 1 -26.595 -2.452 -5.236 3 H3 ACE 1 2HH3 ACE 1 -26.699 -2.885 -6.879 4 H ALA 2 H ALA 2 -24.106 -2.748 -4.418 5 HA ALA 2 HA ALA 2 -22.023 -2.067 -4.247 6 HB1 ALA 2 1HB ALA 2 -21.545 -2.571 -7.200 7 HB2 ALA 2 2HB ALA 2 -20.602 -2.994 -5.819 8 HB3 ALA 2 3HB ALA 2 -22.108 -3.902 -6.124 9 H LYS 3 H LYS 3 -23.819 0.024 -5.326 10 HA LYS 3 HA LYS 3 -22.812 1.747 -7.216 11 HB2 LYS 3 2HB LYS 3 -24.938 1.955 -5.888 12 HB3 LYS 3 3HB LYS 3 -23.914 2.819 -4.675 13 HG2 LYS 3 2HG LYS 3 -24.808 4.488 -5.789 14 HG3 LYS 3 3HG LYS 3 -23.180 4.451 -6.385 15 HD2 LYS 3 2HD LYS 3 -25.567 3.666 -7.971 16 HD3 LYS 3 3HD LYS 3 -24.618 5.170 -8.042 17 HE2 LYS 3 2HE LYS 3 -22.675 3.293 -8.514 18 HE3 LYS 3 3HE LYS 3 -24.143 2.640 -9.275 19 HZ1 LYS 3 3HZ LYS 3 -23.122 5.382 -9.717 20 HZ2 LYS 3 1HZ LYS 3 -22.883 4.278 -10.820 21 HZ3 LYS 3 2HZ LYS 3 -24.325 4.634 -10.590 22 H ALA 4 H ALA 4 -21.700 1.855 -3.618 23 HA ALA 4 HA ALA 4 -19.631 3.683 -4.460 24 HB1 ALA 4 1HB ALA 4 -20.607 2.356 -1.895 25 HB2 ALA 4 2HB ALA 4 -19.090 3.303 -1.896 26 HB3 ALA 4 3HB ALA 4 -20.616 4.072 -2.223 27 H ALA 5 H ALA 5 -19.854 0.202 -3.218 28 HA ALA 5 HA ALA 5 -17.260 -0.100 -2.649 29 HB1 ALA 5 1HB ALA 5 -19.360 -2.286 -3.398 30 HB2 ALA 5 2HB ALA 5 -17.868 -2.583 -2.647 31 HB3 ALA 5 3HB ALA 5 -19.020 -1.567 -1.827 32 H ALA 6 H ALA 6 -18.969 -0.984 -5.693 33 HA ALA 6 HA ALA 6 -16.448 -1.494 -7.120 34 HB1 ALA 6 1HB ALA 6 -18.123 -2.104 -8.917 35 HB2 ALA 6 2HB ALA 6 -18.540 -2.957 -7.417 36 HB3 ALA 6 3HB ALA 6 -19.377 -1.427 -7.964 37 H ALA 7 H ALA 7 -17.148 1.200 -6.032 38 HA ALA 7 HA ALA 7 -15.910 2.354 -8.522 39 HB1 ALA 7 1HB ALA 7 -17.398 3.812 -6.371 40 HB2 ALA 7 2HB ALA 7 -16.901 4.404 -7.984 41 HB3 ALA 7 3HB ALA 7 -18.155 3.142 -7.791 42 H ALA 8 H ALA 8 -15.710 2.635 -4.859 43 HA ALA 8 HA ALA 8 -13.043 3.619 -4.967 44 HB1 ALA 8 1HB ALA 8 -14.440 4.154 -3.297 45 HB2 ALA 8 2HB ALA 8 -14.612 2.493 -2.578 46 HB3 ALA 8 3HB ALA 8 -12.981 3.323 -2.652 47 H ILE 9 H ILE 9 -14.243 0.279 -4.793 48 HA ILE 9 HA ILE 9 -11.526 -0.634 -4.462 49 HB ILE 9 HB ILE 9 -14.210 -1.896 -4.162 50 HG12 ILE 9 2HG1 ILE 9 -13.284 -2.789 -2.158 51 HG13 ILE 9 3HG1 ILE 9 -11.777 -1.964 -2.416 52 HG21 ILE 9 1HG2 ILE 9 -13.151 -3.427 -5.686 53 HG22 ILE 9 2HG2 ILE 9 -11.660 -3.497 -4.640 54 HG23 ILE 9 3HG2 ILE 9 -13.222 -4.016 -4.043 55 HD11 ILE 9 3HD1 ILE 9 -14.426 -0.608 -2.242 56 HD12 ILE 9 1HD1 ILE 9 -13.411 -0.836 -0.790 57 HD13 ILE 9 2HD1 ILE 9 -12.827 0.194 -2.170 58 H LYS 10 H LYS 10 -14.165 -0.863 -6.956 59 HA LYS 10 HA LYS 10 -12.827 -1.997 -8.988 60 HB2 LYS 10 2HB LYS 10 -15.132 -0.937 -9.040 61 HB3 LYS 10 3HB LYS 10 -14.463 0.611 -9.295 62 HG2 LYS 10 2HG LYS 10 -13.600 -0.091 -11.498 63 HG3 LYS 10 3HG LYS 10 -13.865 -1.781 -11.178 64 HD2 LYS 10 2HD LYS 10 -16.349 -1.284 -10.940 65 HD3 LYS 10 3HD LYS 10 -15.944 0.361 -11.477 66 HE2 LYS 10 2HE LYS 10 -15.476 -0.296 -13.660 67 HE3 LYS 10 3HE LYS 10 -15.120 -1.922 -13.208 68 HZ1 LYS 10 3HZ LYS 10 -17.513 -2.222 -12.822 69 HZ2 LYS 10 1HZ LYS 10 -17.775 -0.564 -13.041 70 HZ3 LYS 10 2HZ LYS 10 -17.326 -1.485 -14.296 71 H ALA 11 H ALA 11 -12.231 1.252 -7.709 72 HA ALA 11 HA ALA 11 -10.581 2.085 -9.842 73 HB1 ALA 11 1HB ALA 11 -11.369 3.878 -8.688 74 HB2 ALA 11 2HB ALA 11 -10.804 3.359 -7.061 75 HB3 ALA 11 3HB ALA 11 -9.708 3.906 -8.340 76 H ILE 12 H ILE 12 -9.823 1.131 -6.528 77 HA ILE 12 HA ILE 12 -6.993 1.169 -6.882 78 HB ILE 12 HB ILE 12 -6.962 -0.039 -4.632 79 HG12 ILE 12 2HG1 ILE 12 -9.655 0.869 -4.095 80 HG13 ILE 12 3HG1 ILE 12 -9.656 -0.517 -5.127 81 HG21 ILE 12 1HG2 ILE 12 -8.279 2.677 -4.984 82 HG22 ILE 12 2HG2 ILE 12 -7.679 2.071 -3.474 83 HG23 ILE 12 3HG2 ILE 12 -6.504 2.374 -4.784 84 HD11 ILE 12 3HD1 ILE 12 -8.495 -1.887 -3.504 85 HD12 ILE 12 1HD1 ILE 12 -8.147 -0.440 -2.511 86 HD13 ILE 12 2HD1 ILE 12 -9.782 -1.076 -2.681 87 H ALA 13 H ALA 13 -9.398 -1.437 -7.078 88 HA ALA 13 HA ALA 13 -7.429 -3.593 -6.730 89 HB1 ALA 13 1HB ALA 13 -10.053 -3.876 -6.623 90 HB2 ALA 13 2HB ALA 13 -10.151 -3.537 -8.263 91 HB3 ALA 13 3HB ALA 13 -9.340 -5.024 -7.789 92 H ALA 14 H ALA 14 -8.398 -1.758 -9.657 93 HA ALA 14 HA ALA 14 -6.781 -3.399 -11.332 94 HB1 ALA 14 1HB ALA 14 -7.281 -0.335 -11.612 95 HB2 ALA 14 2HB ALA 14 -6.869 -1.498 -12.784 96 HB3 ALA 14 3HB ALA 14 -8.466 -1.604 -12.046 97 H ILE 15 H ILE 15 -5.804 -0.379 -9.556 98 HA ILE 15 HA ILE 15 -3.173 -0.406 -10.471 99 HB ILE 15 HB ILE 15 -4.701 0.841 -8.153 100 HG12 ILE 15 2HG1 ILE 15 -3.899 2.854 -9.144 101 HG13 ILE 15 3HG1 ILE 15 -2.922 2.093 -10.316 102 HG21 ILE 15 1HG2 ILE 15 -2.770 0.193 -7.006 103 HG22 ILE 15 2HG2 ILE 15 -1.694 0.824 -8.286 104 HG23 ILE 15 3HG2 ILE 15 -2.616 1.861 -7.218 105 HD11 ILE 15 3HD1 ILE 15 -4.995 1.041 -11.273 106 HD12 ILE 15 1HD1 ILE 15 -5.952 2.081 -10.137 107 HD13 ILE 15 2HD1 ILE 15 -4.887 2.801 -11.406 108 H ILE 16 H ILE 16 -4.753 -1.934 -7.630 109 HA ILE 16 HA ILE 16 -2.348 -2.775 -6.490 110 HB ILE 16 HB ILE 16 -5.343 -3.211 -5.966 111 HG12 ILE 16 2HG1 ILE 16 -3.078 -1.891 -4.564 112 HG13 ILE 16 3HG1 ILE 16 -4.552 -1.228 -5.267 113 HG21 ILE 16 1HG2 ILE 16 -3.247 -4.447 -4.157 114 HG22 ILE 16 2HG2 ILE 16 -4.987 -4.666 -4.136 115 HG23 ILE 16 3HG2 ILE 16 -4.152 -5.449 -5.364 116 HD11 ILE 16 3HD1 ILE 16 -5.846 -2.384 -3.407 117 HD12 ILE 16 1HD1 ILE 16 -4.304 -2.779 -2.610 118 HD13 ILE 16 2HD1 ILE 16 -4.733 -1.105 -2.929 119 H LYS 17 H LYS 17 -4.679 -4.530 -8.623 120 HA LYS 17 HA LYS 17 -3.245 -6.828 -8.754 121 HB2 LYS 17 2HB LYS 17 -5.487 -6.456 -9.666 122 HB3 LYS 17 3HB LYS 17 -4.859 -5.330 -10.859 123 HG2 LYS 17 2HG LYS 17 -3.890 -7.031 -12.175 124 HG3 LYS 17 3HG LYS 17 -4.007 -8.185 -10.811 125 HD2 LYS 17 2HD LYS 17 -6.379 -8.229 -10.931 126 HD3 LYS 17 3HD LYS 17 -6.477 -7.151 -12.281 127 HE2 LYS 17 2HE LYS 17 -6.842 -9.143 -13.203 128 HE3 LYS 17 3HE LYS 17 -5.247 -8.884 -13.712 129 HZ1 LYS 17 3HZ LYS 17 -5.602 -11.159 -12.832 130 HZ2 LYS 17 1HZ LYS 17 -4.557 -10.478 -11.851 131 HZ3 LYS 17 2HZ LYS 17 -6.147 -10.505 -11.461 132 H ALA 18 H ALA 18 -2.287 -3.661 -10.331 133 HA ALA 18 HA ALA 18 -0.364 -5.023 -11.991 134 HB1 ALA 18 1HB ALA 18 -1.511 -3.183 -12.843 135 HB2 ALA 18 2HB ALA 18 -1.121 -2.109 -11.428 136 HB3 ALA 18 3HB ALA 18 0.103 -2.649 -12.615 137 H GLY 19 H GLY 19 -0.096 -2.809 -9.209 138 HA2 GLY 19 2HA GLY 19 2.758 -3.175 -8.991 139 HA3 GLY 19 3HA GLY 19 1.706 -2.241 -7.932 140 H GLY 20 H GLY 20 3.695 -3.917 -7.032 141 HA2 GLY 20 2HA GLY 20 2.864 -6.622 -6.290 142 HA3 GLY 20 3HA GLY 20 4.361 -5.598 -6.055 143 H TRP 21 H TRP 21 1.186 -4.813 -4.715 144 HA TRP 21 HA TRP 21 2.087 -4.830 -1.907 145 HB2 TRP 21 2HB TRP 21 -0.670 -4.850 -3.131 146 HB3 TRP 21 3HB TRP 21 -0.190 -4.644 -1.377 147 HD1 TRP 21 1HD TRP 21 0.575 -2.552 -0.400 148 HE1 TRP 21 1HE TRP 21 0.320 -0.076 -1.065 149 HE3 TRP 21 3HE TRP 21 -0.676 -3.233 -5.259 150 HZ2 TRP 21 2HZ TRP 21 -0.041 1.371 -3.613 151 HZ3 TRP 21 3HZ TRP 21 -0.936 -1.371 -6.778 152 HH2 TRP 21 2HH TRP 21 -0.562 0.929 -6.007 153 HN1 NH2 22 2HN NH2 22 0.740 -8.538 -2.922 154 HN2 NH2 22 H NH2 22 1.310 -7.485 -4.240 155 H1 ACE 23 3HH3 ACE 23 4.540 -2.777 -4.299 156 H2 ACE 23 1HH3 ACE 23 2.801 -2.382 -4.323 157 H3 ACE 23 2HH3 ACE 23 3.935 -1.438 -5.307 158 H ALA 24 H ALA 24 5.119 -2.236 -2.307 159 HA ALA 24 HA ALA 24 3.525 -0.438 -0.643 160 HB1 ALA 24 1HB ALA 24 6.385 -1.513 -0.334 161 HB2 ALA 24 2HB ALA 24 5.615 -0.743 0.925 162 HB3 ALA 24 3HB ALA 24 4.941 -2.311 0.299 163 H LYS 25 H LYS 25 6.082 0.571 -2.613 164 HA LYS 25 HA LYS 25 6.595 3.125 -1.227 165 HB2 LYS 25 2HB LYS 25 8.021 1.562 -2.896 166 HB3 LYS 25 3HB LYS 25 7.292 2.497 -4.155 167 HG2 LYS 25 2HG LYS 25 8.746 3.657 -1.736 168 HG3 LYS 25 3HG LYS 25 9.340 3.298 -3.396 169 HD2 LYS 25 2HD LYS 25 9.114 5.581 -3.529 170 HD3 LYS 25 3HD LYS 25 7.552 5.003 -4.081 171 HE2 LYS 25 2HE LYS 25 6.744 5.422 -1.664 172 HE3 LYS 25 3HE LYS 25 8.264 6.205 -1.347 173 HZ1 LYS 25 3HZ LYS 25 7.694 7.902 -2.986 174 HZ2 LYS 25 1HZ LYS 25 6.204 7.074 -3.268 175 HZ3 LYS 25 2HZ LYS 25 6.612 7.723 -1.875 176 H ALA 26 H ALA 26 4.243 1.932 -3.574 177 HA ALA 26 HA ALA 26 2.992 4.612 -3.990 178 HB1 ALA 26 1HB ALA 26 2.362 1.905 -4.895 179 HB2 ALA 26 2HB ALA 26 1.820 3.525 -5.668 180 HB3 ALA 26 3HB ALA 26 3.551 3.040 -5.710 181 H ALA 27 H ALA 27 2.929 2.079 -1.798 182 HA ALA 27 HA ALA 27 0.345 1.674 -1.317 183 HB1 ALA 27 1HB ALA 27 0.933 1.408 1.039 184 HB2 ALA 27 2HB ALA 27 2.204 0.737 0.023 185 HB3 ALA 27 3HB ALA 27 2.458 2.363 0.834 186 H ALA 28 H ALA 28 1.826 4.465 0.546 187 HA ALA 28 HA ALA 28 -0.669 5.466 1.187 188 HB1 ALA 28 1HB ALA 28 2.070 6.914 1.241 189 HB2 ALA 28 2HB ALA 28 0.842 7.252 2.184 190 HB3 ALA 28 3HB ALA 28 1.462 5.616 2.420 191 H ALA 29 H ALA 29 0.335 5.435 -1.896 192 HA ALA 29 HA ALA 29 -0.944 8.033 -2.580 193 HB1 ALA 29 1HB ALA 29 -0.254 7.322 -4.885 194 HB2 ALA 29 2HB ALA 29 1.064 6.915 -3.860 195 HB3 ALA 29 3HB ALA 29 0.029 5.697 -4.412 196 H ALA 30 H ALA 30 -1.311 4.575 -3.569 197 HA ALA 30 HA ALA 30 -3.939 4.368 -4.144 198 HB1 ALA 30 1HB ALA 30 -1.822 2.450 -3.045 199 HB2 ALA 30 2HB ALA 30 -3.476 1.973 -3.643 200 HB3 ALA 30 3HB ALA 30 -2.355 2.603 -4.718 201 H ILE 31 H ILE 31 -2.715 3.571 -1.030 202 HA ILE 31 HA ILE 31 -5.439 3.068 -0.011 203 HB ILE 31 HB ILE 31 -2.647 2.668 1.092 204 HG12 ILE 31 2HG1 ILE 31 -3.718 0.485 1.721 205 HG13 ILE 31 3HG1 ILE 31 -5.156 1.041 0.913 206 HG21 ILE 31 1HG2 ILE 31 -3.361 3.776 2.862 207 HG22 ILE 31 2HG2 ILE 31 -4.875 2.864 3.034 208 HG23 ILE 31 3HG2 ILE 31 -3.324 2.036 3.145 209 HD11 ILE 31 3HD1 ILE 31 -3.770 1.050 -1.279 210 HD12 ILE 31 1HD1 ILE 31 -2.373 0.552 -0.283 211 HD13 ILE 31 2HD1 ILE 31 -3.595 -0.574 -0.510 212 H LYS 32 H LYS 32 -3.286 5.790 0.072 213 HA LYS 32 HA LYS 32 -4.631 7.104 2.269 214 HB2 LYS 32 2HB LYS 32 -2.212 7.274 1.508 215 HB3 LYS 32 3HB LYS 32 -2.750 8.196 0.119 216 HG2 LYS 32 2HG LYS 32 -3.669 9.926 1.452 217 HG3 LYS 32 3HG LYS 32 -3.457 9.129 2.937 218 HD2 LYS 32 2HD LYS 32 -0.885 9.095 2.235 219 HD3 LYS 32 3HD LYS 32 -1.307 10.296 1.049 220 HE2 LYS 32 2HE LYS 32 -1.851 10.623 4.014 221 HE3 LYS 32 3HE LYS 32 -0.480 11.311 3.142 222 HZ1 LYS 32 3HZ LYS 32 -3.180 11.841 2.187 223 HZ2 LYS 32 1HZ LYS 32 -2.515 12.725 3.410 224 HZ3 LYS 32 2HZ LYS 32 -1.759 12.617 1.917 225 H ALA 33 H ALA 33 -5.172 6.934 -1.250 226 HA ALA 33 HA ALA 33 -7.050 9.229 -1.339 227 HB1 ALA 33 1HB ALA 33 -5.642 8.553 -3.270 228 HB2 ALA 33 2HB ALA 33 -6.194 6.957 -3.195 229 HB3 ALA 33 3HB ALA 33 -7.247 8.372 -3.697 230 H ILE 34 H ILE 34 -7.363 5.750 -1.439 231 HA ILE 34 HA ILE 34 -10.238 5.949 -1.106 232 HB ILE 34 HB ILE 34 -10.110 3.529 -0.284 233 HG12 ILE 34 2HG1 ILE 34 -7.475 3.560 -1.751 234 HG13 ILE 34 3HG1 ILE 34 -7.582 3.739 0.039 235 HG21 ILE 34 1HG2 ILE 34 -10.098 2.958 -2.730 236 HG22 ILE 34 2HG2 ILE 34 -10.989 4.379 -2.419 237 HG23 ILE 34 3HG2 ILE 34 -9.338 4.513 -3.088 238 HD11 ILE 34 3HD1 ILE 34 -8.771 1.611 0.253 239 HD12 ILE 34 1HD1 ILE 34 -8.406 1.378 -1.533 240 HD13 ILE 34 2HD1 ILE 34 -7.125 1.552 -0.285 241 H ALA 35 H ALA 35 -7.757 5.280 1.541 242 HA ALA 35 HA ALA 35 -9.526 4.727 3.395 243 HB1 ALA 35 1HB ALA 35 -7.158 4.461 3.636 244 HB2 ALA 35 2HB ALA 35 -6.867 6.125 3.520 245 HB3 ALA 35 3HB ALA 35 -7.593 5.492 5.037 246 H ALA 36 H ALA 36 -8.876 7.858 2.374 247 HA ALA 36 HA ALA 36 -10.073 9.561 4.374 248 HB1 ALA 36 1HB ALA 36 -8.966 10.812 2.637 249 HB2 ALA 36 2HB ALA 36 -9.878 9.857 1.442 250 HB3 ALA 36 3HB ALA 36 -10.648 11.094 2.471 251 H ILE 37 H ILE 37 -11.398 8.261 1.545 252 HA ILE 37 HA ILE 37 -14.176 8.964 1.866 253 HB ILE 37 HB ILE 37 -12.568 7.425 -0.119 254 HG12 ILE 37 2HG1 ILE 37 -14.046 9.973 -0.446 255 HG13 ILE 37 3HG1 ILE 37 -12.474 10.039 0.240 256 HG21 ILE 37 1HG2 ILE 37 -15.009 6.563 -0.193 257 HG22 ILE 37 2HG2 ILE 37 -15.518 8.255 -0.035 258 HG23 ILE 37 3HG2 ILE 37 -14.906 7.581 -1.533 259 HD11 ILE 37 3HD1 ILE 37 -12.283 10.496 -2.009 260 HD12 ILE 37 1HD1 ILE 37 -11.554 8.877 -1.791 261 HD13 ILE 37 2HD1 ILE 37 -13.161 8.916 -2.463 262 H ILE 38 H ILE 38 -12.301 5.933 2.215 263 HA ILE 38 HA ILE 38 -14.427 4.385 2.825 264 HB ILE 38 HB ILE 38 -11.513 4.034 3.473 265 HG12 ILE 38 2HG1 ILE 38 -13.556 3.066 1.452 266 HG13 ILE 38 3HG1 ILE 38 -12.143 4.116 1.210 267 HG21 ILE 38 1HG2 ILE 38 -13.514 1.840 3.815 268 HG22 ILE 38 2HG2 ILE 38 -11.719 1.838 4.200 269 HG23 ILE 38 3HG2 ILE 38 -12.817 2.630 5.215 270 HD11 ILE 38 3HD1 ILE 38 -10.629 2.317 1.709 271 HD12 ILE 38 1HD1 ILE 38 -11.981 1.143 1.886 272 HD13 ILE 38 2HD1 ILE 38 -11.745 1.931 0.332 273 H LYS 39 H LYS 39 -12.485 5.978 5.454 274 HA LYS 39 HA LYS 39 -14.130 4.848 7.563 275 HB2 LYS 39 2HB LYS 39 -13.120 6.612 8.853 276 HB3 LYS 39 3HB LYS 39 -11.897 5.812 7.932 277 HG2 LYS 39 2HG LYS 39 -12.350 7.758 6.224 278 HG3 LYS 39 3HG LYS 39 -12.984 8.614 7.576 279 HD2 LYS 39 2HD LYS 39 -10.143 7.557 7.348 280 HD3 LYS 39 3HD LYS 39 -10.824 9.170 6.982 281 HE2 LYS 39 2HE LYS 39 -11.070 9.683 9.295 282 HE3 LYS 39 3HE LYS 39 -11.128 7.995 9.770 283 HZ1 LYS 39 3HZ LYS 39 -8.951 8.811 10.322 284 HZ2 LYS 39 1HZ LYS 39 -8.837 7.820 9.022 285 HZ3 LYS 39 2HZ LYS 39 -8.683 9.404 8.822 286 H ALA 40 H ALA 40 -14.557 7.531 5.509 287 HA ALA 40 HA ALA 40 -16.691 8.826 6.948 288 HB1 ALA 40 1HB ALA 40 -15.219 10.105 5.317 289 HB2 ALA 40 2HB ALA 40 -15.976 9.267 3.971 290 HB3 ALA 40 3HB ALA 40 -16.964 10.220 5.236 291 H GLY 41 H GLY 41 -16.781 6.170 4.875 292 HA2 GLY 41 2HA GLY 41 -19.624 6.589 4.165 293 HA3 GLY 41 3HA GLY 41 -18.470 5.742 3.145 294 H GLY 42 H GLY 42 -20.118 3.979 3.120 295 HA2 GLY 42 2HA GLY 42 -20.725 2.795 5.657 296 HA3 GLY 42 3HA GLY 42 -21.181 2.294 3.993 297 H TRP 43 H TRP 43 -17.937 1.993 3.838 298 HA TRP 43 HA TRP 43 -17.880 -0.877 4.174 299 HB2 TRP 43 2HB TRP 43 -15.550 1.076 4.056 300 HB3 TRP 43 3HB TRP 43 -15.479 -0.697 3.874 301 HD1 TRP 43 1HD TRP 43 -16.799 -1.794 1.779 302 HE1 TRP 43 1HE TRP 43 -17.105 -0.786 -0.646 303 HE3 TRP 43 3HE TRP 43 -15.983 3.159 2.765 304 HZ2 TRP 43 2HZ TRP 43 -17.004 1.810 -1.940 305 HZ3 TRP 43 3HZ TRP 43 -16.326 4.798 1.005 306 HH2 TRP 43 2HH TRP 43 -16.566 4.183 -1.310 307 HN1 NH2 44 2HN NH2 44 -16.494 0.421 7.596 308 HN2 NH2 44 H NH2 44 -16.940 1.660 6.415 309 H1 ACE 45 3HH3 ACE 45 -24.939 -7.371 -4.771 310 H2 ACE 45 1HH3 ACE 45 -24.355 -5.842 -5.317 311 H3 ACE 45 2HH3 ACE 45 -23.601 -7.394 -5.888 312 H ALA 46 H ALA 46 -21.662 -6.157 -5.004 313 HA ALA 46 HA ALA 46 -19.889 -6.328 -3.785 314 HB1 ALA 46 1HB ALA 46 -21.902 -4.905 -1.824 315 HB2 ALA 46 2HB ALA 46 -20.096 -4.820 -1.765 316 HB3 ALA 46 3HB ALA 46 -20.941 -4.287 -3.115 317 H LYS 47 H LYS 47 -21.559 -8.838 -3.306 318 HA LYS 47 HA LYS 47 -21.478 -9.570 -0.588 319 HB2 LYS 47 2HB LYS 47 -22.787 -10.613 -2.539 320 HB3 LYS 47 3HB LYS 47 -21.371 -11.475 -3.047 321 HG2 LYS 47 2HG LYS 47 -21.298 -12.355 -0.595 322 HG3 LYS 47 3HG LYS 47 -22.992 -11.850 -0.617 323 HD2 LYS 47 2HD LYS 47 -23.432 -13.436 -2.500 324 HD3 LYS 47 3HD LYS 47 -21.701 -13.959 -2.345 325 HE2 LYS 47 2HE LYS 47 -21.912 -14.539 -0.073 326 HE3 LYS 47 3HE LYS 47 -23.662 -14.265 -0.121 327 HZ1 LYS 47 3HZ LYS 47 -22.268 -16.299 -1.551 328 HZ2 LYS 47 1HZ LYS 47 -23.340 -16.541 -0.368 329 HZ3 LYS 47 2HZ LYS 47 -23.727 -15.966 -1.916 330 H ALA 48 H ALA 48 -18.803 -10.191 -2.965 331 HA ALA 48 HA ALA 48 -17.257 -11.380 -0.638 332 HB1 ALA 48 1HB ALA 48 -16.493 -10.754 -3.492 333 HB2 ALA 48 2HB ALA 48 -15.453 -11.490 -2.349 334 HB3 ALA 48 3HB ALA 48 -16.926 -12.411 -2.767 335 H ALA 49 H ALA 49 -17.431 -8.161 -2.538 336 HA ALA 49 HA ALA 49 -15.230 -7.278 -1.420 337 HB1 ALA 49 1HB ALA 49 -17.875 -5.844 -1.949 338 HB2 ALA 49 2HB ALA 49 -16.374 -4.984 -1.800 339 HB3 ALA 49 3HB ALA 49 -16.683 -6.014 -3.166 340 H ALA 50 H ALA 50 -18.451 -7.352 0.042 341 HA ALA 50 HA ALA 50 -17.456 -5.902 2.374 342 HB1 ALA 50 1HB ALA 50 -20.276 -6.955 1.751 343 HB2 ALA 50 2HB ALA 50 -19.782 -6.087 3.211 344 HB3 ALA 50 3HB ALA 50 -19.732 -5.247 1.598 345 H ALA 51 H ALA 51 -16.656 -8.633 1.544 346 HA ALA 51 HA ALA 51 -16.598 -9.601 4.403 347 HB1 ALA 51 1HB ALA 51 -16.164 -11.254 1.806 348 HB2 ALA 51 2HB ALA 51 -15.523 -11.760 3.215 349 HB3 ALA 51 3HB ALA 51 -17.332 -11.522 2.919 350 H ALA 52 H ALA 52 -14.463 -9.680 1.459 351 HA ALA 52 HA ALA 52 -12.216 -9.623 2.816 352 HB1 ALA 52 1HB ALA 52 -11.240 -8.358 0.565 353 HB2 ALA 52 2HB ALA 52 -12.149 -9.848 0.266 354 HB3 ALA 52 3HB ALA 52 -12.884 -8.347 0.047 355 H ILE 53 H ILE 53 -14.019 -6.525 1.649 356 HA ILE 53 HA ILE 53 -12.101 -4.806 2.905 357 HB ILE 53 HB ILE 53 -14.600 -4.666 1.234 358 HG12 ILE 53 2HG1 ILE 53 -13.154 -3.094 -0.098 359 HG13 ILE 53 3HG1 ILE 53 -11.828 -3.404 1.012 360 HG21 ILE 53 1HG2 ILE 53 -13.469 -2.292 2.625 361 HG22 ILE 53 2HG2 ILE 53 -14.642 -2.331 1.343 362 HG23 ILE 53 3HG2 ILE 53 -15.009 -3.030 3.012 363 HD11 ILE 53 3HD1 ILE 53 -11.971 -4.782 -1.199 364 HD12 ILE 53 1HD1 ILE 53 -11.653 -5.739 0.315 365 HD13 ILE 53 2HD1 ILE 53 -13.275 -5.591 -0.489 366 H LYS 54 H LYS 54 -15.161 -6.222 3.755 367 HA LYS 54 HA LYS 54 -16.068 -4.629 5.882 368 HB2 LYS 54 2HB LYS 54 -17.542 -6.248 5.089 369 HB3 LYS 54 3HB LYS 54 -16.484 -7.538 5.391 370 HG2 LYS 54 2HG LYS 54 -16.949 -7.252 7.861 371 HG3 LYS 54 3HG LYS 54 -17.637 -5.634 7.540 372 HD2 LYS 54 2HD LYS 54 -19.560 -6.796 7.889 373 HD3 LYS 54 3HD LYS 54 -19.404 -6.804 6.134 374 HE2 LYS 54 2HE LYS 54 -18.253 -9.051 6.272 375 HE3 LYS 54 3HE LYS 54 -18.513 -9.050 8.009 376 HZ1 LYS 54 3HZ LYS 54 -20.803 -9.207 7.725 377 HZ2 LYS 54 1HZ LYS 54 -20.721 -8.737 6.088 378 HZ3 LYS 54 2HZ LYS 54 -20.243 -10.179 6.583 379 H ALA 55 H ALA 55 -13.608 -6.921 5.808 380 HA ALA 55 HA ALA 55 -13.222 -7.061 8.693 381 HB1 ALA 55 1HB ALA 55 -12.495 -9.097 7.529 382 HB2 ALA 55 2HB ALA 55 -11.591 -8.072 6.335 383 HB3 ALA 55 3HB ALA 55 -11.036 -8.231 8.056 384 H ILE 56 H ILE 56 -10.976 -6.094 6.067 385 HA ILE 56 HA ILE 56 -9.346 -4.587 7.698 386 HB ILE 56 HB ILE 56 -8.764 -3.192 5.590 387 HG12 ILE 56 2HG1 ILE 56 -10.420 -5.244 4.115 388 HG13 ILE 56 3HG1 ILE 56 -10.987 -3.605 4.543 389 HG21 ILE 56 1HG2 ILE 56 -8.572 -6.188 5.260 390 HG22 ILE 56 2HG2 ILE 56 -7.381 -4.892 4.601 391 HG23 ILE 56 3HG2 ILE 56 -7.484 -5.140 6.278 392 HD11 ILE 56 3HD1 ILE 56 -9.857 -4.145 2.173 393 HD12 ILE 56 1HD1 ILE 56 -9.860 -2.554 2.937 394 HD13 ILE 56 2HD1 ILE 56 -8.460 -3.684 3.194 395 H ALA 57 H ALA 57 -12.142 -3.289 6.090 396 HA ALA 57 HA ALA 57 -11.597 -0.530 6.320 397 HB1 ALA 57 1HB ALA 57 -13.877 -0.082 6.089 398 HB2 ALA 57 2HB ALA 57 -13.208 -1.299 4.837 399 HB3 ALA 57 3HB ALA 57 -14.320 -1.714 6.111 400 H ALA 58 H ALA 58 -13.279 -2.381 8.915 401 HA ALA 58 HA ALA 58 -13.594 -0.163 10.673 402 HB1 ALA 58 1HB ALA 58 -13.292 -3.160 11.266 403 HB2 ALA 58 2HB ALA 58 -13.823 -1.930 12.419 404 HB3 ALA 58 3HB ALA 58 -14.851 -2.189 11.025 405 H ILE 59 H ILE 59 -11.091 -2.509 10.258 406 HA ILE 59 HA ILE 59 -9.370 -1.533 12.350 407 HB ILE 59 HB ILE 59 -8.853 -3.311 10.021 408 HG12 ILE 59 2HG1 ILE 59 -8.343 -4.973 11.714 409 HG13 ILE 59 3HG1 ILE 59 -8.740 -3.845 13.003 410 HG21 ILE 59 1HG2 ILE 59 -6.671 -2.414 12.013 411 HG22 ILE 59 2HG2 ILE 59 -6.717 -3.818 10.817 412 HG23 ILE 59 3HG2 ILE 59 -6.771 -2.114 10.331 413 HD11 ILE 59 3HD1 ILE 59 -10.542 -5.263 12.721 414 HD12 ILE 59 1HD1 ILE 59 -10.964 -3.624 12.290 415 HD13 ILE 59 2HD1 ILE 59 -10.723 -5.032 11.033 416 H ILE 60 H ILE 60 -9.395 -0.851 8.876 417 HA ILE 60 HA ILE 60 -7.432 0.969 8.880 418 HB ILE 60 HB ILE 60 -9.753 0.464 7.093 419 HG12 ILE 60 2HG1 ILE 60 -6.866 -0.151 7.256 420 HG13 ILE 60 3HG1 ILE 60 -8.183 -1.186 6.937 421 HG21 ILE 60 1HG2 ILE 60 -9.570 2.843 6.573 422 HG22 ILE 60 2HG2 ILE 60 -7.853 2.650 6.494 423 HG23 ILE 60 3HG2 ILE 60 -8.931 1.968 5.290 424 HD11 ILE 60 3HD1 ILE 60 -6.735 -1.019 4.993 425 HD12 ILE 60 1HD1 ILE 60 -8.211 -0.066 4.601 426 HD13 ILE 60 2HD1 ILE 60 -6.790 0.836 5.062 427 H LYS 61 H LYS 61 -10.796 1.839 9.196 428 HA LYS 61 HA LYS 61 -10.597 4.460 9.902 429 HB2 LYS 61 2HB LYS 61 -12.694 3.470 9.529 430 HB3 LYS 61 3HB LYS 61 -12.526 2.263 10.777 431 HG2 LYS 61 2HG LYS 61 -12.518 4.034 12.527 432 HG3 LYS 61 3HG LYS 61 -12.685 5.201 11.236 433 HD2 LYS 61 2HD LYS 61 -14.595 2.825 11.722 434 HD3 LYS 61 3HD LYS 61 -14.879 4.405 12.467 435 HE2 LYS 61 2HE LYS 61 -14.881 5.371 10.128 436 HE3 LYS 61 3HE LYS 61 -15.067 3.720 9.576 437 HZ1 LYS 61 3HZ LYS 61 -17.093 4.414 9.626 438 HZ2 LYS 61 1HZ LYS 61 -17.140 3.869 11.218 439 HZ3 LYS 61 2HZ LYS 61 -16.914 5.464 10.839 440 H ALA 62 H ALA 62 -10.051 1.923 12.228 441 HA ALA 62 HA ALA 62 -9.529 3.900 14.304 442 HB1 ALA 62 1HB ALA 62 -9.113 1.808 15.699 443 HB2 ALA 62 2HB ALA 62 -10.745 1.805 15.033 444 HB3 ALA 62 3HB ALA 62 -9.444 0.855 14.212 445 H GLY 63 H GLY 63 -7.609 3.039 11.887 446 HA2 GLY 63 2HA GLY 63 -5.242 3.757 13.495 447 HA3 GLY 63 3HA GLY 63 -5.114 2.386 12.451 448 H GLY 64 H GLY 64 -3.429 3.715 11.219 449 HA2 GLY 64 2HA GLY 64 -4.040 6.474 10.705 450 HA3 GLY 64 3HA GLY 64 -2.467 5.677 10.642 451 H TRP 65 H TRP 65 -4.852 4.316 8.692 452 HA TRP 65 HA TRP 65 -3.262 5.147 6.327 453 HB2 TRP 65 2HB TRP 65 -5.756 3.381 6.439 454 HB3 TRP 65 3HB TRP 65 -4.849 3.839 4.969 455 HD1 TRP 65 1HD TRP 65 -2.199 2.879 4.834 456 HE1 TRP 65 1HE TRP 65 -1.214 0.726 5.905 457 HE3 TRP 65 3HE TRP 65 -5.711 1.949 8.403 458 HZ2 TRP 65 2HZ TRP 65 -2.060 -1.345 7.723 459 HZ3 TRP 65 3HZ TRP 65 -5.450 -0.116 9.865 460 HH2 TRP 65 2HH TRP 65 -3.724 -1.709 9.560 461 HN1 NH2 66 2HN NH2 66 -5.409 7.321 4.548 462 HN2 NH2 66 H NH2 66 -3.882 6.455 4.527 463 H1 ACE 67 3HH3 ACE 67 3.319 5.755 3.916 464 H2 ACE 67 1HH3 ACE 67 3.592 5.154 5.588 465 H3 ACE 67 2HH3 ACE 67 4.918 5.296 4.350 466 H ALA 68 H ALA 68 5.000 2.917 4.815 467 HA ALA 68 HA ALA 68 2.746 1.222 3.873 468 HB1 ALA 68 1HB ALA 68 4.271 -0.249 2.729 469 HB2 ALA 68 2HB ALA 68 4.472 1.368 2.132 470 HB3 ALA 68 3HB ALA 68 5.706 0.670 3.281 471 H LYS 69 H LYS 69 4.970 1.385 6.619 472 HA LYS 69 HA LYS 69 5.413 -1.298 6.963 473 HB2 LYS 69 2HB LYS 69 6.496 0.695 8.162 474 HB3 LYS 69 3HB LYS 69 4.876 0.756 8.958 475 HG2 LYS 69 2HG LYS 69 6.522 -0.264 10.512 476 HG3 LYS 69 3HG LYS 69 5.350 -1.436 9.993 477 HD2 LYS 69 2HD LYS 69 7.072 -2.097 8.135 478 HD3 LYS 69 3HD LYS 69 8.151 -0.897 8.839 479 HE2 LYS 69 2HE LYS 69 7.015 -3.182 10.501 480 HE3 LYS 69 3HE LYS 69 8.360 -3.367 9.383 481 HZ1 LYS 69 3HZ LYS 69 8.162 -1.419 11.574 482 HZ2 LYS 69 1HZ LYS 69 8.972 -2.904 11.765 483 HZ3 LYS 69 2HZ LYS 69 9.600 -1.800 10.827 484 H ALA 70 H ALA 70 2.423 0.516 7.616 485 HA ALA 70 HA ALA 70 1.395 -1.853 9.126 486 HB1 ALA 70 1HB ALA 70 0.309 0.891 8.777 487 HB2 ALA 70 2HB ALA 70 -0.694 -0.465 9.457 488 HB3 ALA 70 3HB ALA 70 0.798 0.009 10.258 489 H ALA 71 H ALA 71 0.974 0.008 6.234 490 HA ALA 71 HA ALA 71 -1.147 -1.331 4.977 491 HB1 ALA 71 1HB ALA 71 0.014 0.566 3.701 492 HB2 ALA 71 2HB ALA 71 1.359 -0.589 3.519 493 HB3 ALA 71 3HB ALA 71 -0.357 -0.909 2.896 494 H ALA 72 H ALA 72 2.367 -2.300 4.890 495 HA ALA 72 HA ALA 72 1.452 -4.584 3.321 496 HB1 ALA 72 1HB ALA 72 3.712 -3.252 2.922 497 HB2 ALA 72 2HB ALA 72 4.257 -4.234 4.378 498 HB3 ALA 72 3HB ALA 72 3.685 -5.039 2.937 499 H ALA 73 H ALA 73 0.831 -4.359 6.320 500 HA ALA 73 HA ALA 73 0.898 -7.291 6.506 501 HB1 ALA 73 1HB ALA 73 0.494 -6.923 9.014 502 HB2 ALA 73 2HB ALA 73 1.939 -6.062 8.440 503 HB3 ALA 73 3HB ALA 73 0.469 -5.199 8.607 504 H ALA 74 H ALA 74 -1.248 -4.501 7.029 505 HA ALA 74 HA ALA 74 -3.583 -6.156 7.008 506 HB1 ALA 74 1HB ALA 74 -3.277 -3.784 7.877 507 HB2 ALA 74 2HB ALA 74 -3.518 -3.127 6.319 508 HB3 ALA 74 3HB ALA 74 -4.828 -4.054 7.005 509 H ILE 75 H ILE 75 -2.332 -4.391 4.387 510 HA ILE 75 HA ILE 75 -4.377 -5.261 2.433 511 HB ILE 75 HB ILE 75 -1.966 -3.549 2.436 512 HG12 ILE 75 2HG1 ILE 75 -3.646 -2.000 1.175 513 HG13 ILE 75 3HG1 ILE 75 -4.869 -3.065 1.761 514 HG21 ILE 75 1HG2 ILE 75 -2.892 -4.209 -0.304 515 HG22 ILE 75 2HG2 ILE 75 -1.785 -2.963 0.182 516 HG23 ILE 75 3HG2 ILE 75 -1.477 -4.650 0.514 517 HD11 ILE 75 3HD1 ILE 75 -2.872 -1.431 3.445 518 HD12 ILE 75 1HD1 ILE 75 -4.387 -0.939 3.118 519 HD13 ILE 75 2HD1 ILE 75 -4.183 -2.341 4.213 520 H LYS 76 H LYS 76 -1.121 -6.119 3.215 521 HA LYS 76 HA LYS 76 -0.472 -7.750 0.997 522 HB2 LYS 76 2HB LYS 76 1.191 -6.912 2.484 523 HB3 LYS 76 3HB LYS 76 0.414 -7.669 3.890 524 HG2 LYS 76 2HG LYS 76 1.428 -9.465 1.750 525 HG3 LYS 76 3HG LYS 76 2.573 -8.837 2.953 526 HD2 LYS 76 2HD LYS 76 1.388 -9.631 4.815 527 HD3 LYS 76 3HD LYS 76 0.158 -10.388 3.847 528 HE2 LYS 76 2HE LYS 76 1.800 -11.775 2.644 529 HE3 LYS 76 3HE LYS 76 3.149 -10.887 3.433 530 HZ1 LYS 76 3HZ LYS 76 2.679 -11.563 5.445 531 HZ2 LYS 76 1HZ LYS 76 1.229 -12.275 5.115 532 HZ3 LYS 76 2HZ LYS 76 2.557 -12.957 4.558 533 H ALA 77 H ALA 77 -2.619 -8.318 3.690 534 HA ALA 77 HA ALA 77 -2.904 -11.228 3.194 535 HB1 ALA 77 1HB ALA 77 -4.193 -9.307 5.233 536 HB2 ALA 77 2HB ALA 77 -4.453 -11.035 5.112 537 HB3 ALA 77 3HB ALA 77 -2.884 -10.405 5.554 538 H ILE 78 H ILE 78 -4.217 -8.419 1.769 539 HA ILE 78 HA ILE 78 -6.575 -10.043 0.887 540 HB ILE 78 HB ILE 78 -7.573 -7.790 0.383 541 HG12 ILE 78 2HG1 ILE 78 -5.712 -6.793 2.534 542 HG13 ILE 78 3HG1 ILE 78 -5.534 -6.479 0.795 543 HG21 ILE 78 1HG2 ILE 78 -7.579 -8.933 3.119 544 HG22 ILE 78 2HG2 ILE 78 -8.697 -7.663 2.472 545 HG23 ILE 78 3HG2 ILE 78 -8.677 -9.294 1.815 546 HD11 ILE 78 3HD1 ILE 78 -7.684 -5.340 0.698 547 HD12 ILE 78 1HD1 ILE 78 -7.968 -5.546 2.360 548 HD13 ILE 78 2HD1 ILE 78 -6.587 -4.578 1.950 549 H ALA 79 H ALA 79 -3.801 -8.088 -0.223 550 HA ALA 79 HA ALA 79 -4.899 -7.336 -2.684 551 HB1 ALA 79 1HB ALA 79 -2.878 -6.306 -1.337 552 HB2 ALA 79 2HB ALA 79 -1.979 -7.753 -1.756 553 HB3 ALA 79 3HB ALA 79 -2.549 -6.645 -3.003 554 H ALA 80 H ALA 80 -3.612 -10.378 -1.759 555 HA ALA 80 HA ALA 80 -2.889 -11.073 -4.349 556 HB1 ALA 80 1HB ALA 80 -1.654 -12.009 -2.407 557 HB2 ALA 80 2HB ALA 80 -3.066 -13.091 -2.008 558 HB3 ALA 80 3HB ALA 80 -2.187 -13.253 -3.459 559 H ILE 81 H ILE 81 -5.533 -12.040 -1.975 560 HA ILE 81 HA ILE 81 -7.143 -13.490 -3.699 561 HB ILE 81 HB ILE 81 -7.697 -11.650 -1.336 562 HG12 ILE 81 2HG1 ILE 81 -8.013 -14.274 -0.522 563 HG13 ILE 81 3HG1 ILE 81 -6.732 -14.508 -1.656 564 HG21 ILE 81 1HG2 ILE 81 -9.848 -12.005 -2.307 565 HG22 ILE 81 2HG2 ILE 81 -9.425 -13.783 -2.620 566 HG23 ILE 81 3HG2 ILE 81 -9.691 -12.999 -0.981 567 HD11 ILE 81 3HD1 ILE 81 -5.558 -14.084 0.206 568 HD12 ILE 81 1HD1 ILE 81 -5.585 -12.392 -0.280 569 HD13 ILE 81 2HD1 ILE 81 -6.748 -13.014 0.925 570 H ILE 82 H ILE 82 -6.947 -9.860 -3.158 571 HA ILE 82 HA ILE 82 -9.020 -9.366 -4.950 572 HB ILE 82 HB ILE 82 -6.966 -7.803 -3.432 573 HG12 ILE 82 2HG1 ILE 82 -9.890 -8.032 -3.509 574 HG13 ILE 82 3HG1 ILE 82 -8.996 -8.760 -2.338 575 HG21 ILE 82 1HG2 ILE 82 -7.006 -6.393 -5.465 576 HG22 ILE 82 2HG2 ILE 82 -8.760 -6.675 -5.498 577 HG23 ILE 82 3HG2 ILE 82 -7.979 -5.591 -4.288 578 HD11 ILE 82 3HD1 ILE 82 -10.027 -5.968 -2.584 579 HD12 ILE 82 1HD1 ILE 82 -9.581 -6.794 -1.169 580 HD13 ILE 82 2HD1 ILE 82 -8.313 -5.975 -2.061 581 H LYS 83 H LYS 83 -5.820 -10.013 -5.579 582 HA LYS 83 HA LYS 83 -5.640 -8.821 -8.269 583 HB2 LYS 83 2HB LYS 83 -3.692 -8.773 -6.966 584 HB3 LYS 83 3HB LYS 83 -3.926 -10.400 -6.407 585 HG2 LYS 83 2HG LYS 83 -3.483 -11.163 -8.816 586 HG3 LYS 83 3HG LYS 83 -3.117 -9.509 -9.290 587 HD2 LYS 83 2HD LYS 83 -1.026 -10.365 -8.975 588 HD3 LYS 83 3HD LYS 83 -1.345 -9.403 -7.541 589 HE2 LYS 83 2HE LYS 83 -0.682 -11.337 -6.525 590 HE3 LYS 83 3HE LYS 83 -2.347 -11.803 -6.586 591 HZ1 LYS 83 3HZ LYS 83 -1.256 -13.595 -7.206 592 HZ2 LYS 83 1HZ LYS 83 -1.848 -13.053 -8.617 593 HZ3 LYS 83 2HZ LYS 83 -0.331 -12.899 -8.368 594 H ALA 84 H ALA 84 -6.098 -12.133 -6.847 595 HA ALA 84 HA ALA 84 -6.656 -13.567 -9.230 596 HB1 ALA 84 1HB ALA 84 -7.095 -15.156 -7.521 597 HB2 ALA 84 2HB ALA 84 -5.885 -14.154 -6.940 598 HB3 ALA 84 3HB ALA 84 -7.560 -13.975 -6.246 599 H GLY 85 H GLY 85 -8.886 -12.130 -6.702 600 HA2 GLY 85 2HA GLY 85 -11.246 -12.765 -7.864 601 HA3 GLY 85 3HA GLY 85 -10.945 -11.462 -6.702 602 H GLY 86 H GLY 86 -13.008 -11.484 -8.663 603 HA2 GLY 86 2HA GLY 86 -12.416 -9.872 -10.864 604 HA3 GLY 86 3HA GLY 86 -13.917 -10.489 -10.357 605 H TRP 87 H TRP 87 -11.750 -8.490 -8.143 606 HA TRP 87 HA TRP 87 -13.849 -6.610 -8.043 607 HB2 TRP 87 2HB TRP 87 -11.220 -6.632 -6.694 608 HB3 TRP 87 3HB TRP 87 -12.192 -5.213 -6.617 609 HD1 TRP 87 1HD TRP 87 -14.682 -5.540 -5.399 610 HE1 TRP 87 1HE TRP 87 -15.267 -7.117 -3.496 611 HE3 TRP 87 3HE TRP 87 -10.976 -9.023 -5.769 612 HZ2 TRP 87 2HZ TRP 87 -14.292 -9.348 -2.081 613 HZ3 TRP 87 3HZ TRP 87 -10.821 -10.884 -4.191 614 HH2 TRP 87 2HH TRP 87 -12.384 -11.083 -2.292 615 HN1 NH2 88 2HN NH2 88 -11.567 -5.347 -11.036 616 HN2 NH2 88 H NH2 88 -11.362 -6.922 -10.224 Start of MODEL 9 1 H1 ACE 1 3HH3 ACE 1 -23.230 0.567 3.355 2 H2 ACE 1 1HH3 ACE 1 -24.899 0.009 2.755 3 H3 ACE 1 2HH3 ACE 1 -23.921 -1.096 3.678 4 H ALA 2 H ALA 2 -21.586 0.167 2.336 5 HA ALA 2 HA ALA 2 -20.096 -0.238 0.890 6 HB1 ALA 2 1HB ALA 2 -21.419 -2.976 0.889 7 HB2 ALA 2 2HB ALA 2 -19.875 -2.627 0.109 8 HB3 ALA 2 3HB ALA 2 -20.194 -2.471 1.874 9 H LYS 3 H LYS 3 -22.691 0.893 -0.320 10 HA LYS 3 HA LYS 3 -23.066 -0.453 -2.918 11 HB2 LYS 3 2HB LYS 3 -24.826 0.889 -1.554 12 HB3 LYS 3 3HB LYS 3 -23.919 2.317 -1.977 13 HG2 LYS 3 2HG LYS 3 -24.352 1.479 -4.498 14 HG3 LYS 3 3HG LYS 3 -25.510 0.408 -3.630 15 HD2 LYS 3 2HD LYS 3 -26.896 2.236 -4.245 16 HD3 LYS 3 3HD LYS 3 -26.420 2.491 -2.574 17 HE2 LYS 3 2HE LYS 3 -24.394 3.836 -3.663 18 HE3 LYS 3 3HE LYS 3 -25.258 3.845 -5.143 19 HZ1 LYS 3 3HZ LYS 3 -26.327 4.863 -2.546 20 HZ2 LYS 3 1HZ LYS 3 -25.673 5.747 -3.793 21 HZ3 LYS 3 2HZ LYS 3 -27.141 4.919 -3.878 22 H ALA 4 H ALA 4 -21.027 2.243 -1.999 23 HA ALA 4 HA ALA 4 -20.203 2.848 -4.693 24 HB1 ALA 4 1HB ALA 4 -18.977 3.461 -1.932 25 HB2 ALA 4 2HB ALA 4 -18.621 4.333 -3.388 26 HB3 ALA 4 3HB ALA 4 -20.174 4.553 -2.703 27 H ALA 5 H ALA 5 -19.482 0.106 -2.722 28 HA ALA 5 HA ALA 5 -16.725 -0.036 -2.834 29 HB1 ALA 5 1HB ALA 5 -18.435 -2.537 -3.491 30 HB2 ALA 5 2HB ALA 5 -16.941 -2.485 -2.656 31 HB3 ALA 5 3HB ALA 5 -18.442 -1.785 -1.886 32 H ALA 6 H ALA 6 -18.834 -1.412 -5.451 33 HA ALA 6 HA ALA 6 -16.530 -1.645 -7.185 34 HB1 ALA 6 1HB ALA 6 -19.617 -2.018 -7.534 35 HB2 ALA 6 2HB ALA 6 -18.417 -2.396 -8.801 36 HB3 ALA 6 3HB ALA 6 -18.396 -3.351 -7.471 37 H ALA 7 H ALA 7 -17.400 1.030 -6.167 38 HA ALA 7 HA ALA 7 -16.553 2.248 -8.735 39 HB1 ALA 7 1HB ALA 7 -17.316 4.357 -7.818 40 HB2 ALA 7 2HB ALA 7 -18.638 3.193 -7.457 41 HB3 ALA 7 3HB ALA 7 -17.490 3.855 -6.265 42 H ALA 8 H ALA 8 -15.986 2.726 -5.101 43 HA ALA 8 HA ALA 8 -13.511 3.807 -5.604 44 HB1 ALA 8 1HB ALA 8 -14.592 2.701 -3.024 45 HB2 ALA 8 2HB ALA 8 -13.192 3.745 -3.139 46 HB3 ALA 8 3HB ALA 8 -14.805 4.289 -3.712 47 H ILE 9 H ILE 9 -14.205 0.506 -5.079 48 HA ILE 9 HA ILE 9 -11.374 -0.311 -4.996 49 HB ILE 9 HB ILE 9 -14.057 -1.633 -4.798 50 HG12 ILE 9 2HG1 ILE 9 -12.705 -2.503 -2.655 51 HG13 ILE 9 3HG1 ILE 9 -11.723 -1.090 -2.893 52 HG21 ILE 9 1HG2 ILE 9 -13.028 -3.372 -6.002 53 HG22 ILE 9 2HG2 ILE 9 -11.585 -3.335 -4.884 54 HG23 ILE 9 3HG2 ILE 9 -13.128 -3.734 -4.347 55 HD11 ILE 9 3HD1 ILE 9 -14.669 -1.192 -2.389 56 HD12 ILE 9 1HD1 ILE 9 -13.253 -0.469 -1.366 57 HD13 ILE 9 2HD1 ILE 9 -13.907 0.270 -2.885 58 H LYS 10 H LYS 10 -14.215 -0.167 -7.347 59 HA LYS 10 HA LYS 10 -13.185 -1.895 -9.296 60 HB2 LYS 10 2HB LYS 10 -15.359 -1.219 -9.274 61 HB3 LYS 10 3HB LYS 10 -14.986 0.504 -9.383 62 HG2 LYS 10 2HG LYS 10 -15.637 0.164 -11.452 63 HG3 LYS 10 3HG LYS 10 -13.928 0.122 -11.599 64 HD2 LYS 10 2HD LYS 10 -14.170 -2.499 -11.368 65 HD3 LYS 10 3HD LYS 10 -15.928 -2.232 -11.371 66 HE2 LYS 10 2HE LYS 10 -15.838 -1.227 -13.596 67 HE3 LYS 10 3HE LYS 10 -14.112 -1.496 -13.616 68 HZ1 LYS 10 3HZ LYS 10 -14.644 -3.913 -13.404 69 HZ2 LYS 10 1HZ LYS 10 -16.270 -3.541 -13.427 70 HZ3 LYS 10 2HZ LYS 10 -15.273 -3.254 -14.732 71 H ALA 11 H ALA 11 -12.383 1.448 -8.837 72 HA ALA 11 HA ALA 11 -10.375 1.789 -10.793 73 HB1 ALA 11 1HB ALA 11 -9.673 3.522 -9.087 74 HB2 ALA 11 2HB ALA 11 -11.436 3.597 -9.701 75 HB3 ALA 11 3HB ALA 11 -11.095 2.946 -8.131 76 H ILE 12 H ILE 12 -9.532 1.549 -7.286 77 HA ILE 12 HA ILE 12 -6.863 1.154 -7.770 78 HB ILE 12 HB ILE 12 -6.777 0.053 -5.380 79 HG12 ILE 12 2HG1 ILE 12 -8.651 1.297 -4.023 80 HG13 ILE 12 3HG1 ILE 12 -9.665 0.845 -5.381 81 HG21 ILE 12 1HG2 ILE 12 -7.485 2.982 -5.861 82 HG22 ILE 12 2HG2 ILE 12 -6.938 2.342 -4.334 83 HG23 ILE 12 3HG2 ILE 12 -5.896 2.218 -5.688 84 HD11 ILE 12 3HD1 ILE 12 -7.945 -1.271 -4.065 85 HD12 ILE 12 1HD1 ILE 12 -9.615 -0.787 -3.556 86 HD13 ILE 12 2HD1 ILE 12 -9.289 -1.440 -5.171 87 H ALA 13 H ALA 13 -9.246 -1.520 -7.569 88 HA ALA 13 HA ALA 13 -7.540 -3.427 -6.881 89 HB1 ALA 13 1HB ALA 13 -10.011 -3.533 -6.827 90 HB2 ALA 13 2HB ALA 13 -10.037 -3.533 -8.566 91 HB3 ALA 13 3HB ALA 13 -9.287 -4.910 -7.816 92 H ALA 14 H ALA 14 -8.395 -2.566 -10.042 93 HA ALA 14 HA ALA 14 -6.766 -4.107 -11.722 94 HB1 ALA 14 1HB ALA 14 -6.902 -2.190 -13.308 95 HB2 ALA 14 2HB ALA 14 -8.393 -2.741 -12.485 96 HB3 ALA 14 3HB ALA 14 -7.775 -1.260 -12.053 97 H ILE 15 H ILE 15 -5.680 -0.953 -10.305 98 HA ILE 15 HA ILE 15 -2.899 -1.299 -11.007 99 HB ILE 15 HB ILE 15 -4.084 0.540 -8.926 100 HG12 ILE 15 2HG1 ILE 15 -3.442 2.073 -11.025 101 HG13 ILE 15 3HG1 ILE 15 -3.720 0.657 -11.958 102 HG21 ILE 15 1HG2 ILE 15 -1.848 1.672 -9.368 103 HG22 ILE 15 2HG2 ILE 15 -1.871 0.187 -8.508 104 HG23 ILE 15 3HG2 ILE 15 -1.356 0.202 -10.247 105 HD11 ILE 15 3HD1 ILE 15 -6.122 0.597 -11.126 106 HD12 ILE 15 1HD1 ILE 15 -5.677 1.985 -10.021 107 HD13 ILE 15 2HD1 ILE 15 -5.632 2.186 -11.756 108 H ILE 16 H ILE 16 -4.655 -1.952 -7.950 109 HA ILE 16 HA ILE 16 -2.454 -3.090 -6.788 110 HB ILE 16 HB ILE 16 -5.380 -3.580 -6.239 111 HG12 ILE 16 2HG1 ILE 16 -3.004 -2.264 -4.922 112 HG13 ILE 16 3HG1 ILE 16 -4.251 -1.461 -5.890 113 HG21 ILE 16 1HG2 ILE 16 -3.188 -4.820 -4.653 114 HG22 ILE 16 2HG2 ILE 16 -4.798 -4.729 -4.126 115 HG23 ILE 16 3HG2 ILE 16 -4.552 -5.688 -5.588 116 HD11 ILE 16 3HD1 ILE 16 -4.384 -2.366 -3.096 117 HD12 ILE 16 1HD1 ILE 16 -5.262 -1.019 -3.921 118 HD13 ILE 16 2HD1 ILE 16 -5.836 -2.655 -3.984 119 H LYS 17 H LYS 17 -4.627 -4.983 -8.769 120 HA LYS 17 HA LYS 17 -2.995 -7.319 -8.808 121 HB2 LYS 17 2HB LYS 17 -5.262 -7.286 -9.897 122 HB3 LYS 17 3HB LYS 17 -4.749 -6.045 -11.026 123 HG2 LYS 17 2HG LYS 17 -3.219 -7.524 -12.166 124 HG3 LYS 17 3HG LYS 17 -3.309 -8.694 -10.815 125 HD2 LYS 17 2HD LYS 17 -4.737 -9.539 -12.626 126 HD3 LYS 17 3HD LYS 17 -5.668 -9.030 -11.182 127 HE2 LYS 17 2HE LYS 17 -6.092 -6.820 -12.219 128 HE3 LYS 17 3HE LYS 17 -5.253 -7.380 -13.666 129 HZ1 LYS 17 3HZ LYS 17 -7.663 -8.785 -12.681 130 HZ2 LYS 17 1HZ LYS 17 -7.795 -7.549 -13.680 131 HZ3 LYS 17 2HZ LYS 17 -6.875 -8.864 -14.104 132 H ALA 18 H ALA 18 -2.315 -4.322 -10.779 133 HA ALA 18 HA ALA 18 -0.263 -5.616 -12.187 134 HB1 ALA 18 1HB ALA 18 -0.965 -2.668 -11.662 135 HB2 ALA 18 2HB ALA 18 -0.131 -3.385 -13.094 136 HB3 ALA 18 3HB ALA 18 -1.863 -3.565 -12.687 137 H GLY 19 H GLY 19 -0.486 -3.369 -9.350 138 HA2 GLY 19 2HA GLY 19 2.162 -2.663 -9.564 139 HA3 GLY 19 3HA GLY 19 1.065 -2.095 -8.351 140 H GLY 20 H GLY 20 1.259 -5.544 -7.962 141 HA2 GLY 20 2HA GLY 20 2.854 -6.851 -6.865 142 HA3 GLY 20 3HA GLY 20 3.939 -5.515 -7.033 143 H TRP 21 H TRP 21 0.942 -5.181 -5.339 144 HA TRP 21 HA TRP 21 2.128 -4.653 -2.745 145 HB2 TRP 21 2HB TRP 21 -0.736 -4.875 -3.572 146 HB3 TRP 21 3HB TRP 21 -0.245 -4.654 -1.874 147 HD1 TRP 21 1HD TRP 21 0.611 -2.532 -0.930 148 HE1 TRP 21 1HE TRP 21 0.920 -0.149 -1.716 149 HE3 TRP 21 3HE TRP 21 -0.702 -3.185 -5.650 150 HZ2 TRP 21 2HZ TRP 21 0.099 1.303 -3.825 151 HZ3 TRP 21 3HZ TRP 21 -0.793 -1.146 -7.252 152 HH2 TRP 21 2HH TRP 21 -0.332 1.195 -6.341 153 HN1 NH2 22 2HN NH2 22 1.091 -8.615 -2.760 154 HN2 NH2 22 H NH2 22 1.030 -7.589 -4.206 155 H1 ACE 23 3HH3 ACE 23 9.834 4.160 0.280 156 H2 ACE 23 1HH3 ACE 23 9.884 4.253 2.017 157 H3 ACE 23 2HH3 ACE 23 9.271 2.759 1.340 158 H ALA 24 H ALA 24 7.251 2.487 0.455 159 HA ALA 24 HA ALA 24 5.136 2.625 0.426 160 HB1 ALA 24 1HB ALA 24 5.618 3.333 2.747 161 HB2 ALA 24 2HB ALA 24 5.235 5.003 2.258 162 HB3 ALA 24 3HB ALA 24 3.961 3.726 2.168 163 H LYS 25 H LYS 25 6.635 5.170 -1.229 164 HA LYS 25 HA LYS 25 4.566 7.056 -1.517 165 HB2 LYS 25 2HB LYS 25 6.927 6.236 -3.261 166 HB3 LYS 25 3HB LYS 25 5.853 7.586 -3.730 167 HG2 LYS 25 2HG LYS 25 6.220 8.822 -1.782 168 HG3 LYS 25 3HG LYS 25 7.203 7.526 -1.116 169 HD2 LYS 25 2HD LYS 25 8.568 9.413 -1.996 170 HD3 LYS 25 3HD LYS 25 8.922 7.923 -2.866 171 HE2 LYS 25 2HE LYS 25 7.508 8.590 -4.723 172 HE3 LYS 25 3HE LYS 25 7.086 10.068 -3.944 173 HZ1 LYS 25 3HZ LYS 25 9.688 9.165 -4.979 174 HZ2 LYS 25 1HZ LYS 25 8.795 10.370 -5.456 175 HZ3 LYS 25 2HZ LYS 25 9.612 10.549 -4.005 176 H ALA 26 H ALA 26 4.621 4.016 -2.752 177 HA ALA 26 HA ALA 26 2.573 4.476 -4.906 178 HB1 ALA 26 1HB ALA 26 4.202 1.986 -4.127 179 HB2 ALA 26 2HB ALA 26 2.915 2.040 -5.371 180 HB3 ALA 26 3HB ALA 26 4.420 3.013 -5.542 181 H ALA 27 H ALA 27 3.112 2.406 -2.056 182 HA ALA 27 HA ALA 27 0.476 1.550 -1.673 183 HB1 ALA 27 1HB ALA 27 2.952 1.965 0.119 184 HB2 ALA 27 2HB ALA 27 1.529 1.466 0.856 185 HB3 ALA 27 3HB ALA 27 2.214 0.442 -0.473 186 H ALA 28 H ALA 28 1.942 4.375 0.148 187 HA ALA 28 HA ALA 28 -0.725 5.483 0.825 188 HB1 ALA 28 1HB ALA 28 0.808 7.050 2.001 189 HB2 ALA 28 2HB ALA 28 1.095 5.411 2.366 190 HB3 ALA 28 3HB ALA 28 2.134 6.419 1.139 191 H ALA 29 H ALA 29 0.308 5.147 -1.993 192 HA ALA 29 HA ALA 29 -0.789 7.809 -2.914 193 HB1 ALA 29 1HB ALA 29 0.571 5.790 -4.614 194 HB2 ALA 29 2HB ALA 29 -0.530 6.924 -5.224 195 HB3 ALA 29 3HB ALA 29 0.921 7.532 -4.393 196 H ALA 30 H ALA 30 -1.109 4.468 -3.895 197 HA ALA 30 HA ALA 30 -3.889 4.639 -4.569 198 HB1 ALA 30 1HB ALA 30 -3.873 2.239 -4.358 199 HB2 ALA 30 2HB ALA 30 -2.467 2.689 -5.302 200 HB3 ALA 30 3HB ALA 30 -2.258 2.216 -3.550 201 H ILE 31 H ILE 31 -2.670 3.307 -1.489 202 HA ILE 31 HA ILE 31 -5.408 2.964 -0.543 203 HB ILE 31 HB ILE 31 -2.615 2.716 0.576 204 HG12 ILE 31 2HG1 ILE 31 -3.130 0.402 0.793 205 HG13 ILE 31 3HG1 ILE 31 -4.796 0.536 0.585 206 HG21 ILE 31 1HG2 ILE 31 -3.835 3.304 2.545 207 HG22 ILE 31 2HG2 ILE 31 -5.071 2.082 2.137 208 HG23 ILE 31 3HG2 ILE 31 -3.523 1.514 2.608 209 HD11 ILE 31 3HD1 ILE 31 -2.640 1.126 -1.502 210 HD12 ILE 31 1HD1 ILE 31 -3.594 -0.400 -1.360 211 HD13 ILE 31 2HD1 ILE 31 -4.390 1.172 -1.827 212 H LYS 32 H LYS 32 -3.158 5.501 -0.365 213 HA LYS 32 HA LYS 32 -4.259 7.019 1.946 214 HB2 LYS 32 2HB LYS 32 -1.901 7.223 1.184 215 HB3 LYS 32 3HB LYS 32 -2.476 7.908 -0.322 216 HG2 LYS 32 2HG LYS 32 -3.275 9.892 0.762 217 HG3 LYS 32 3HG LYS 32 -3.076 9.058 2.376 218 HD2 LYS 32 2HD LYS 32 -0.770 9.112 2.351 219 HD3 LYS 32 3HD LYS 32 -0.805 9.874 0.767 220 HE2 LYS 32 2HE LYS 32 -2.040 11.844 1.824 221 HE3 LYS 32 3HE LYS 32 -2.011 10.887 3.336 222 HZ1 LYS 32 3HZ LYS 32 0.281 11.232 3.545 223 HZ2 LYS 32 1HZ LYS 32 0.495 11.939 2.063 224 HZ3 LYS 32 2HZ LYS 32 -0.451 12.576 3.289 225 H ALA 33 H ALA 33 -4.866 6.792 -1.515 226 HA ALA 33 HA ALA 33 -6.624 9.157 -1.539 227 HB1 ALA 33 1HB ALA 33 -5.420 8.298 -3.458 228 HB2 ALA 33 2HB ALA 33 -6.375 6.839 -3.506 229 HB3 ALA 33 3HB ALA 33 -7.200 8.402 -3.650 230 H ILE 34 H ILE 34 -7.384 5.835 -1.952 231 HA ILE 34 HA ILE 34 -10.022 5.985 -1.364 232 HB ILE 34 HB ILE 34 -10.133 3.619 -0.802 233 HG12 ILE 34 2HG1 ILE 34 -7.335 3.304 -1.877 234 HG13 ILE 34 3HG1 ILE 34 -7.553 3.560 -0.140 235 HG21 ILE 34 1HG2 ILE 34 -9.137 4.621 -3.492 236 HG22 ILE 34 2HG2 ILE 34 -9.676 2.968 -3.230 237 HG23 ILE 34 3HG2 ILE 34 -10.689 4.459 -2.938 238 HD11 ILE 34 3HD1 ILE 34 -8.989 1.335 -1.445 239 HD12 ILE 34 1HD1 ILE 34 -7.283 1.308 -1.099 240 HD13 ILE 34 2HD1 ILE 34 -8.489 1.465 0.277 241 H ALA 35 H ALA 35 -7.609 5.525 1.175 242 HA ALA 35 HA ALA 35 -9.300 4.582 3.148 243 HB1 ALA 35 1HB ALA 35 -7.571 5.416 4.668 244 HB2 ALA 35 2HB ALA 35 -7.220 4.156 3.457 245 HB3 ALA 35 3HB ALA 35 -6.555 5.732 3.220 246 H ALA 36 H ALA 36 -8.490 7.874 2.288 247 HA ALA 36 HA ALA 36 -10.034 9.300 4.289 248 HB1 ALA 36 1HB ALA 36 -8.498 10.458 2.848 249 HB2 ALA 36 2HB ALA 36 -9.271 9.984 1.459 250 HB3 ALA 36 3HB ALA 36 -10.026 11.199 2.601 251 H ILE 37 H ILE 37 -11.091 8.349 1.118 252 HA ILE 37 HA ILE 37 -13.916 9.131 1.337 253 HB ILE 37 HB ILE 37 -12.741 6.964 -0.377 254 HG12 ILE 37 2HG1 ILE 37 -13.187 8.887 -2.112 255 HG13 ILE 37 3HG1 ILE 37 -13.055 9.961 -0.760 256 HG21 ILE 37 1HG2 ILE 37 -15.288 8.556 -0.626 257 HG22 ILE 37 2HG2 ILE 37 -14.709 7.362 -1.863 258 HG23 ILE 37 3HG2 ILE 37 -15.131 6.716 -0.414 259 HD11 ILE 37 3HD1 ILE 37 -10.927 9.685 -2.114 260 HD12 ILE 37 1HD1 ILE 37 -10.717 9.369 -0.422 261 HD13 ILE 37 2HD1 ILE 37 -10.830 8.001 -1.495 262 H ILE 38 H ILE 38 -12.219 6.157 2.087 263 HA ILE 38 HA ILE 38 -14.515 4.401 2.674 264 HB ILE 38 HB ILE 38 -11.600 4.118 2.839 265 HG12 ILE 38 2HG1 ILE 38 -13.747 2.779 1.232 266 HG13 ILE 38 3HG1 ILE 38 -12.624 3.955 0.630 267 HG21 ILE 38 1HG2 ILE 38 -11.878 1.880 3.720 268 HG22 ILE 38 2HG2 ILE 38 -12.376 3.094 4.836 269 HG23 ILE 38 3HG2 ILE 38 -13.609 2.138 3.911 270 HD11 ILE 38 3HD1 ILE 38 -11.900 1.727 0.163 271 HD12 ILE 38 1HD1 ILE 38 -10.699 2.360 1.430 272 HD13 ILE 38 2HD1 ILE 38 -11.930 1.175 1.786 273 H LYS 39 H LYS 39 -12.256 6.139 4.666 274 HA LYS 39 HA LYS 39 -13.535 5.639 7.332 275 HB2 LYS 39 2HB LYS 39 -12.102 8.079 6.241 276 HB3 LYS 39 3HB LYS 39 -12.575 7.892 7.936 277 HG2 LYS 39 2HG LYS 39 -11.086 6.132 8.356 278 HG3 LYS 39 3HG LYS 39 -10.674 6.008 6.636 279 HD2 LYS 39 2HD LYS 39 -8.895 7.283 7.485 280 HD3 LYS 39 3HD LYS 39 -9.952 8.482 6.773 281 HE2 LYS 39 2HE LYS 39 -11.005 8.829 9.064 282 HE3 LYS 39 3HE LYS 39 -9.888 7.663 9.702 283 HZ1 LYS 39 3HZ LYS 39 -9.159 10.291 8.357 284 HZ2 LYS 39 1HZ LYS 39 -9.041 9.915 9.955 285 HZ3 LYS 39 2HZ LYS 39 -8.071 9.238 8.958 286 H ALA 40 H ALA 40 -14.012 8.279 4.967 287 HA ALA 40 HA ALA 40 -16.215 9.545 6.253 288 HB1 ALA 40 1HB ALA 40 -14.816 10.651 4.612 289 HB2 ALA 40 2HB ALA 40 -15.191 9.516 3.368 290 HB3 ALA 40 3HB ALA 40 -16.573 10.463 4.132 291 H GLY 41 H GLY 41 -16.171 6.648 4.561 292 HA2 GLY 41 2HA GLY 41 -18.920 6.859 3.554 293 HA3 GLY 41 3HA GLY 41 -17.661 5.665 3.108 294 H GLY 42 H GLY 42 -19.047 4.060 3.022 295 HA2 GLY 42 2HA GLY 42 -19.714 2.939 5.694 296 HA3 GLY 42 3HA GLY 42 -20.970 2.810 4.505 297 H TRP 43 H TRP 43 -17.598 1.952 4.561 298 HA TRP 43 HA TRP 43 -18.296 -0.801 3.642 299 HB2 TRP 43 2HB TRP 43 -15.817 0.948 3.789 300 HB3 TRP 43 3HB TRP 43 -15.650 -0.775 3.545 301 HD1 TRP 43 1HD TRP 43 -16.521 -1.761 1.312 302 HE1 TRP 43 1HE TRP 43 -16.506 -0.674 -1.142 303 HE3 TRP 43 3HE TRP 43 -16.093 3.124 2.546 304 HZ2 TRP 43 2HZ TRP 43 -16.544 2.094 -2.203 305 HZ3 TRP 43 3HZ TRP 43 -16.168 4.984 0.879 306 HH2 TRP 43 2HH TRP 43 -16.280 4.405 -1.490 307 HN1 NH2 44 2HN NH2 44 -17.069 -0.605 7.459 308 HN2 NH2 44 H NH2 44 -17.679 0.857 6.779 309 H1 ACE 45 3HH3 ACE 45 -24.176 -7.705 -6.128 310 H2 ACE 45 1HH3 ACE 45 -24.567 -6.440 -5.027 311 H3 ACE 45 2HH3 ACE 45 -24.038 -6.021 -6.699 312 H ALA 46 H ALA 46 -23.051 -5.178 -4.001 313 HA ALA 46 HA ALA 46 -20.269 -5.648 -4.210 314 HB1 ALA 46 1HB ALA 46 -20.138 -4.064 -2.438 315 HB2 ALA 46 2HB ALA 46 -21.390 -3.499 -3.662 316 HB3 ALA 46 3HB ALA 46 -21.911 -4.220 -2.131 317 H LYS 47 H LYS 47 -21.637 -8.056 -3.442 318 HA LYS 47 HA LYS 47 -21.783 -8.793 -0.721 319 HB2 LYS 47 2HB LYS 47 -22.796 -9.717 -2.837 320 HB3 LYS 47 3HB LYS 47 -21.205 -10.460 -3.141 321 HG2 LYS 47 2HG LYS 47 -21.336 -11.745 -1.120 322 HG3 LYS 47 3HG LYS 47 -22.894 -11.159 -0.749 323 HD2 LYS 47 2HD LYS 47 -23.761 -12.230 -2.886 324 HD3 LYS 47 3HD LYS 47 -22.137 -12.659 -3.387 325 HE2 LYS 47 2HE LYS 47 -21.770 -14.028 -1.392 326 HE3 LYS 47 3HE LYS 47 -23.335 -13.589 -0.738 327 HZ1 LYS 47 3HZ LYS 47 -24.354 -14.537 -2.722 328 HZ2 LYS 47 1HZ LYS 47 -22.895 -15.061 -3.266 329 HZ3 LYS 47 2HZ LYS 47 -23.498 -15.714 -1.976 330 H ALA 48 H ALA 48 -18.986 -9.478 -3.113 331 HA ALA 48 HA ALA 48 -17.670 -11.134 -1.136 332 HB1 ALA 48 1HB ALA 48 -17.893 -11.811 -3.635 333 HB2 ALA 48 2HB ALA 48 -17.252 -10.210 -3.966 334 HB3 ALA 48 3HB ALA 48 -16.180 -11.305 -3.257 335 H ALA 49 H ALA 49 -17.500 -8.134 -2.789 336 HA ALA 49 HA ALA 49 -15.181 -6.869 -1.586 337 HB1 ALA 49 1HB ALA 49 -17.869 -5.569 -2.403 338 HB2 ALA 49 2HB ALA 49 -16.239 -4.786 -2.229 339 HB3 ALA 49 3HB ALA 49 -16.622 -6.049 -3.477 340 H ALA 50 H ALA 50 -18.499 -6.709 -0.323 341 HA ALA 50 HA ALA 50 -17.552 -6.047 2.257 342 HB1 ALA 50 1HB ALA 50 -20.222 -7.319 1.514 343 HB2 ALA 50 2HB ALA 50 -19.913 -6.330 2.944 344 HB3 ALA 50 3HB ALA 50 -19.853 -5.572 1.335 345 H ALA 51 H ALA 51 -16.605 -8.744 1.057 346 HA ALA 51 HA ALA 51 -16.453 -9.815 3.811 347 HB1 ALA 51 1HB ALA 51 -17.309 -11.626 2.514 348 HB2 ALA 51 2HB ALA 51 -16.294 -11.223 1.084 349 HB3 ALA 51 3HB ALA 51 -15.693 -11.992 2.569 350 H ALA 52 H ALA 52 -14.553 -9.624 0.844 351 HA ALA 52 HA ALA 52 -11.939 -9.547 2.021 352 HB1 ALA 52 1HB ALA 52 -12.933 -8.007 -0.415 353 HB2 ALA 52 2HB ALA 52 -11.237 -8.175 0.109 354 HB3 ALA 52 3HB ALA 52 -12.230 -9.580 -0.498 355 H ILE 53 H ILE 53 -13.847 -6.416 1.333 356 HA ILE 53 HA ILE 53 -11.970 -4.848 2.520 357 HB ILE 53 HB ILE 53 -14.746 -4.556 1.373 358 HG12 ILE 53 2HG1 ILE 53 -13.355 -2.996 -0.031 359 HG13 ILE 53 3HG1 ILE 53 -11.936 -3.323 0.767 360 HG21 ILE 53 1HG2 ILE 53 -13.139 -2.565 2.959 361 HG22 ILE 53 2HG2 ILE 53 -14.390 -1.975 1.858 362 HG23 ILE 53 3HG2 ILE 53 -14.766 -3.065 3.225 363 HD11 ILE 53 3HD1 ILE 53 -13.687 -5.321 -0.822 364 HD12 ILE 53 1HD1 ILE 53 -12.152 -4.540 -1.384 365 HD13 ILE 53 2HD1 ILE 53 -11.951 -5.597 -0.126 366 H LYS 54 H LYS 54 -14.989 -6.504 3.446 367 HA LYS 54 HA LYS 54 -15.327 -5.339 5.973 368 HB2 LYS 54 2HB LYS 54 -16.919 -6.986 4.850 369 HB3 LYS 54 3HB LYS 54 -15.931 -8.287 5.351 370 HG2 LYS 54 2HG LYS 54 -16.394 -7.569 7.747 371 HG3 LYS 54 3HG LYS 54 -17.399 -6.302 7.220 372 HD2 LYS 54 2HD LYS 54 -17.952 -9.115 6.249 373 HD3 LYS 54 3HD LYS 54 -18.324 -8.908 7.862 374 HE2 LYS 54 2HE LYS 54 -19.250 -6.924 5.629 375 HE3 LYS 54 3HE LYS 54 -20.149 -8.413 6.114 376 HZ1 LYS 54 3HZ LYS 54 -19.505 -6.299 8.025 377 HZ2 LYS 54 1HZ LYS 54 -21.043 -6.743 7.311 378 HZ3 LYS 54 2HZ LYS 54 -20.125 -7.656 8.352 379 H ALA 55 H ALA 55 -12.867 -7.825 5.029 380 HA ALA 55 HA ALA 55 -12.146 -8.546 7.655 381 HB1 ALA 55 1HB ALA 55 -11.720 -9.805 5.543 382 HB2 ALA 55 2HB ALA 55 -10.590 -8.607 5.124 383 HB3 ALA 55 3HB ALA 55 -10.265 -9.641 6.602 384 H ILE 56 H ILE 56 -11.713 -5.572 6.076 385 HA ILE 56 HA ILE 56 -9.398 -5.006 7.677 386 HB ILE 56 HB ILE 56 -8.840 -3.337 5.678 387 HG12 ILE 56 2HG1 ILE 56 -10.351 -5.267 4.030 388 HG13 ILE 56 3HG1 ILE 56 -10.861 -3.637 4.449 389 HG21 ILE 56 1HG2 ILE 56 -7.555 -5.012 6.457 390 HG22 ILE 56 2HG2 ILE 56 -8.351 -6.331 5.658 391 HG23 ILE 56 3HG2 ILE 56 -7.306 -5.257 4.680 392 HD11 ILE 56 3HD1 ILE 56 -9.834 -3.447 2.325 393 HD12 ILE 56 1HD1 ILE 56 -8.598 -2.852 3.514 394 HD13 ILE 56 2HD1 ILE 56 -8.462 -4.474 2.828 395 H ALA 57 H ALA 57 -12.281 -3.626 6.126 396 HA ALA 57 HA ALA 57 -11.838 -0.958 6.012 397 HB1 ALA 57 1HB ALA 57 -14.311 -2.568 6.798 398 HB2 ALA 57 2HB ALA 57 -14.407 -0.936 6.100 399 HB3 ALA 57 3HB ALA 57 -13.751 -2.389 5.222 400 H ALA 58 H ALA 58 -13.213 -2.521 9.077 401 HA ALA 58 HA ALA 58 -13.451 0.126 10.260 402 HB1 ALA 58 1HB ALA 58 -13.400 -2.578 11.420 403 HB2 ALA 58 2HB ALA 58 -14.287 -1.068 12.070 404 HB3 ALA 58 3HB ALA 58 -14.913 -1.915 10.691 405 H ILE 59 H ILE 59 -10.913 -2.497 10.448 406 HA ILE 59 HA ILE 59 -9.205 -1.391 12.402 407 HB ILE 59 HB ILE 59 -8.485 -2.847 9.871 408 HG12 ILE 59 2HG1 ILE 59 -8.174 -4.413 12.186 409 HG13 ILE 59 3HG1 ILE 59 -9.715 -3.776 12.522 410 HG21 ILE 59 1HG2 ILE 59 -6.935 -2.341 12.285 411 HG22 ILE 59 2HG2 ILE 59 -6.472 -3.561 11.000 412 HG23 ILE 59 3HG2 ILE 59 -6.394 -1.967 10.633 413 HD11 ILE 59 3HD1 ILE 59 -9.742 -5.970 11.281 414 HD12 ILE 59 1HD1 ILE 59 -10.651 -4.610 10.527 415 HD13 ILE 59 2HD1 ILE 59 -8.953 -5.129 9.975 416 H ILE 60 H ILE 60 -9.510 -0.855 8.872 417 HA ILE 60 HA ILE 60 -7.508 1.142 8.528 418 HB ILE 60 HB ILE 60 -9.812 0.124 6.984 419 HG12 ILE 60 2HG1 ILE 60 -6.905 0.813 6.282 420 HG13 ILE 60 3HG1 ILE 60 -7.286 -0.687 7.084 421 HG21 ILE 60 1HG2 ILE 60 -10.018 2.599 6.596 422 HG22 ILE 60 2HG2 ILE 60 -8.369 2.561 5.944 423 HG23 ILE 60 3HG2 ILE 60 -9.539 1.534 5.208 424 HD11 ILE 60 3HD1 ILE 60 -8.915 -1.072 4.972 425 HD12 ILE 60 1HD1 ILE 60 -7.938 0.232 4.329 426 HD13 ILE 60 2HD1 ILE 60 -7.222 -1.380 4.823 427 H LYS 61 H LYS 61 -10.955 1.566 9.128 428 HA LYS 61 HA LYS 61 -10.798 4.408 9.445 429 HB2 LYS 61 2HB LYS 61 -12.894 2.911 8.993 430 HB3 LYS 61 3HB LYS 61 -12.839 2.596 10.703 431 HG2 LYS 61 2HG LYS 61 -13.187 5.065 11.125 432 HG3 LYS 61 3HG LYS 61 -13.187 5.481 9.433 433 HD2 LYS 61 2HD LYS 61 -15.006 4.263 8.836 434 HD3 LYS 61 3HD LYS 61 -14.990 3.250 10.272 435 HE2 LYS 61 2HE LYS 61 -16.883 4.839 10.222 436 HE3 LYS 61 3HE LYS 61 -15.787 4.848 11.642 437 HZ1 LYS 61 3HZ LYS 61 -16.257 7.014 11.132 438 HZ2 LYS 61 1HZ LYS 61 -14.716 6.846 10.588 439 HZ3 LYS 61 2HZ LYS 61 -15.965 6.846 9.523 440 H ALA 62 H ALA 62 -10.525 2.127 11.950 441 HA ALA 62 HA ALA 62 -9.968 4.078 13.975 442 HB1 ALA 62 1HB ALA 62 -10.611 1.731 14.150 443 HB2 ALA 62 2HB ALA 62 -8.941 1.242 13.978 444 HB3 ALA 62 3HB ALA 62 -9.487 2.255 15.382 445 H GLY 63 H GLY 63 -7.874 2.344 11.833 446 HA2 GLY 63 2HA GLY 63 -5.318 3.295 12.785 447 HA3 GLY 63 3HA GLY 63 -5.502 2.570 11.218 448 H GLY 64 H GLY 64 -3.950 4.178 10.831 449 HA2 GLY 64 2HA GLY 64 -4.816 6.850 10.027 450 HA3 GLY 64 3HA GLY 64 -3.255 6.505 10.564 451 H TRP 65 H TRP 65 -4.774 4.307 8.315 452 HA TRP 65 HA TRP 65 -3.010 5.043 6.065 453 HB2 TRP 65 2HB TRP 65 -5.653 3.508 6.194 454 HB3 TRP 65 3HB TRP 65 -4.840 3.785 4.680 455 HD1 TRP 65 1HD TRP 65 -2.558 2.367 4.262 456 HE1 TRP 65 1HE TRP 65 -2.003 -0.001 5.081 457 HE3 TRP 65 3HE TRP 65 -5.827 1.956 8.128 458 HZ2 TRP 65 2HZ TRP 65 -2.435 -1.567 7.550 459 HZ3 TRP 65 3HZ TRP 65 -5.735 0.129 9.746 460 HH2 TRP 65 2HH TRP 65 -4.092 -1.758 9.354 461 HN1 NH2 66 2HN NH2 66 -5.732 7.732 5.769 462 HN2 NH2 66 H NH2 66 -5.744 6.870 7.257 463 H1 ACE 67 3HH3 ACE 67 2.501 3.199 10.501 464 H2 ACE 67 1HH3 ACE 67 1.087 3.573 9.457 465 H3 ACE 67 2HH3 ACE 67 0.874 2.615 10.899 466 H ALA 68 H ALA 68 3.826 2.317 8.819 467 HA ALA 68 HA ALA 68 2.592 0.645 7.058 468 HB1 ALA 68 1HB ALA 68 4.934 0.516 5.983 469 HB2 ALA 68 2HB ALA 68 4.594 2.019 6.732 470 HB3 ALA 68 3HB ALA 68 5.666 0.747 7.449 471 H LYS 69 H LYS 69 3.918 -0.246 10.185 472 HA LYS 69 HA LYS 69 4.445 -3.124 9.437 473 HB2 LYS 69 2HB LYS 69 4.175 -1.708 12.076 474 HB3 LYS 69 3HB LYS 69 4.072 -3.485 11.922 475 HG2 LYS 69 2HG LYS 69 6.145 -3.629 10.703 476 HG3 LYS 69 3HG LYS 69 6.377 -1.891 10.866 477 HD2 LYS 69 2HD LYS 69 7.677 -2.833 12.619 478 HD3 LYS 69 3HD LYS 69 6.266 -2.199 13.398 479 HE2 LYS 69 2HE LYS 69 5.265 -4.644 12.902 480 HE3 LYS 69 3HE LYS 69 6.900 -5.191 12.714 481 HZ1 LYS 69 3HZ LYS 69 6.060 -3.780 15.212 482 HZ2 LYS 69 1HZ LYS 69 6.312 -5.419 14.833 483 HZ3 LYS 69 2HZ LYS 69 7.480 -4.486 14.871 484 H ALA 70 H ALA 70 1.515 -1.195 10.045 485 HA ALA 70 HA ALA 70 -0.188 -3.676 10.017 486 HB1 ALA 70 1HB ALA 70 -1.978 -2.045 10.318 487 HB2 ALA 70 2HB ALA 70 -0.698 -1.696 11.503 488 HB3 ALA 70 3HB ALA 70 -0.856 -0.703 10.129 489 H ALA 71 H ALA 71 0.767 -1.050 7.993 490 HA ALA 71 HA ALA 71 -0.892 -1.396 5.830 491 HB1 ALA 71 1HB ALA 71 0.648 -0.430 4.445 492 HB2 ALA 71 2HB ALA 71 0.838 0.405 6.014 493 HB3 ALA 71 3HB ALA 71 2.063 -0.795 5.542 494 H ALA 72 H ALA 72 2.272 -2.950 5.935 495 HA ALA 72 HA ALA 72 1.533 -5.004 3.950 496 HB1 ALA 72 1HB ALA 72 4.028 -4.484 5.499 497 HB2 ALA 72 2HB ALA 72 3.799 -5.616 4.061 498 HB3 ALA 72 3HB ALA 72 3.653 -3.949 3.955 499 H ALA 73 H ALA 73 0.068 -4.953 6.628 500 HA ALA 73 HA ALA 73 0.090 -7.925 6.708 501 HB1 ALA 73 1HB ALA 73 -1.067 -7.727 8.980 502 HB2 ALA 73 2HB ALA 73 0.480 -6.921 9.119 503 HB3 ALA 73 3HB ALA 73 -0.961 -6.025 8.923 504 H ALA 74 H ALA 74 -1.883 -5.028 6.910 505 HA ALA 74 HA ALA 74 -4.344 -6.447 6.343 506 HB1 ALA 74 1HB ALA 74 -5.416 -4.122 6.000 507 HB2 ALA 74 2HB ALA 74 -4.400 -4.132 7.421 508 HB3 ALA 74 3HB ALA 74 -3.793 -3.464 5.892 509 H ILE 75 H ILE 75 -2.497 -4.134 4.089 510 HA ILE 75 HA ILE 75 -3.857 -4.891 1.817 511 HB ILE 75 HB ILE 75 -1.292 -3.472 2.615 512 HG12 ILE 75 2HG1 ILE 75 -2.534 -1.697 1.345 513 HG13 ILE 75 3HG1 ILE 75 -3.955 -2.668 1.453 514 HG21 ILE 75 1HG2 ILE 75 -0.557 -4.534 0.665 515 HG22 ILE 75 2HG2 ILE 75 -2.099 -4.104 -0.209 516 HG23 ILE 75 3HG2 ILE 75 -0.947 -2.864 0.312 517 HD11 ILE 75 3HD1 ILE 75 -3.837 -2.627 3.871 518 HD12 ILE 75 1HD1 ILE 75 -2.391 -1.612 3.879 519 HD13 ILE 75 2HD1 ILE 75 -3.869 -0.963 3.093 520 H LYS 76 H LYS 76 -0.806 -6.155 3.099 521 HA LYS 76 HA LYS 76 -0.063 -7.926 1.047 522 HB2 LYS 76 2HB LYS 76 1.005 -7.175 3.310 523 HB3 LYS 76 3HB LYS 76 0.290 -8.654 3.940 524 HG2 LYS 76 2HG LYS 76 1.410 -10.031 2.311 525 HG3 LYS 76 3HG LYS 76 1.980 -8.656 1.405 526 HD2 LYS 76 2HD LYS 76 3.366 -7.924 3.286 527 HD3 LYS 76 3HD LYS 76 2.778 -9.162 4.344 528 HE2 LYS 76 2HE LYS 76 3.708 -10.875 2.641 529 HE3 LYS 76 3HE LYS 76 4.548 -9.464 1.941 530 HZ1 LYS 76 3HZ LYS 76 5.701 -10.801 3.526 531 HZ2 LYS 76 1HZ LYS 76 5.835 -9.191 3.608 532 HZ3 LYS 76 2HZ LYS 76 4.865 -10.016 4.756 533 H ALA 77 H ALA 77 -2.671 -8.368 3.146 534 HA ALA 77 HA ALA 77 -3.109 -11.155 2.396 535 HB1 ALA 77 1HB ALA 77 -5.042 -11.086 4.038 536 HB2 ALA 77 2HB ALA 77 -3.432 -10.667 4.745 537 HB3 ALA 77 3HB ALA 77 -4.599 -9.388 4.341 538 H ILE 78 H ILE 78 -5.132 -8.159 2.371 539 HA ILE 78 HA ILE 78 -6.923 -9.358 0.554 540 HB ILE 78 HB ILE 78 -7.373 -6.997 -0.292 541 HG12 ILE 78 2HG1 ILE 78 -5.938 -6.039 2.142 542 HG13 ILE 78 3HG1 ILE 78 -5.128 -6.099 0.580 543 HG21 ILE 78 1HG2 ILE 78 -8.493 -6.503 1.953 544 HG22 ILE 78 2HG2 ILE 78 -8.927 -8.103 1.334 545 HG23 ILE 78 3HG2 ILE 78 -7.610 -7.772 2.632 546 HD11 ILE 78 3HD1 ILE 78 -6.433 -4.587 -0.423 547 HD12 ILE 78 1HD1 ILE 78 -7.816 -4.665 0.680 548 HD13 ILE 78 2HD1 ILE 78 -6.399 -3.908 1.250 549 H ALA 79 H ALA 79 -3.742 -7.636 -0.311 550 HA ALA 79 HA ALA 79 -4.687 -7.057 -2.876 551 HB1 ALA 79 1HB ALA 79 -2.118 -6.845 -3.195 552 HB2 ALA 79 2HB ALA 79 -3.035 -5.733 -2.095 553 HB3 ALA 79 3HB ALA 79 -1.974 -6.981 -1.454 554 H ALA 80 H ALA 80 -2.691 -9.854 -2.005 555 HA ALA 80 HA ALA 80 -2.908 -11.063 -4.431 556 HB1 ALA 80 1HB ALA 80 -1.475 -12.037 -2.963 557 HB2 ALA 80 2HB ALA 80 -2.729 -12.343 -1.668 558 HB3 ALA 80 3HB ALA 80 -2.665 -13.200 -3.274 559 H ILE 81 H ILE 81 -5.342 -11.322 -1.895 560 HA ILE 81 HA ILE 81 -7.231 -13.134 -3.214 561 HB ILE 81 HB ILE 81 -7.456 -11.044 -1.079 562 HG12 ILE 81 2HG1 ILE 81 -8.662 -12.961 0.012 563 HG13 ILE 81 3HG1 ILE 81 -8.130 -13.977 -1.351 564 HG21 ILE 81 1HG2 ILE 81 -9.820 -11.426 -0.783 565 HG22 ILE 81 2HG2 ILE 81 -9.569 -10.575 -2.319 566 HG23 ILE 81 3HG2 ILE 81 -9.988 -12.290 -2.209 567 HD11 ILE 81 3HD1 ILE 81 -6.711 -14.473 0.385 568 HD12 ILE 81 1HD1 ILE 81 -5.729 -13.440 -0.759 569 HD13 ILE 81 2HD1 ILE 81 -6.424 -12.754 0.691 570 H ILE 82 H ILE 82 -6.807 -9.460 -3.290 571 HA ILE 82 HA ILE 82 -8.941 -9.008 -5.119 572 HB ILE 82 HB ILE 82 -6.617 -7.475 -4.147 573 HG12 ILE 82 2HG1 ILE 82 -9.595 -7.540 -3.779 574 HG13 ILE 82 3HG1 ILE 82 -8.540 -7.766 -2.484 575 HG21 ILE 82 1HG2 ILE 82 -8.382 -6.507 -6.285 576 HG22 ILE 82 2HG2 ILE 82 -7.484 -5.423 -5.178 577 HG23 ILE 82 3HG2 ILE 82 -6.644 -6.515 -6.218 578 HD11 ILE 82 3HD1 ILE 82 -9.308 -5.182 -3.815 579 HD12 ILE 82 1HD1 ILE 82 -9.502 -5.478 -2.177 580 HD13 ILE 82 2HD1 ILE 82 -7.813 -5.407 -2.816 581 H LYS 83 H LYS 83 -5.534 -9.612 -5.797 582 HA LYS 83 HA LYS 83 -5.709 -9.366 -8.601 583 HB2 LYS 83 2HB LYS 83 -3.603 -9.295 -7.402 584 HB3 LYS 83 3HB LYS 83 -3.882 -10.992 -6.909 585 HG2 LYS 83 2HG LYS 83 -3.386 -11.856 -8.910 586 HG3 LYS 83 3HG LYS 83 -3.587 -10.428 -9.787 587 HD2 LYS 83 2HD LYS 83 -1.246 -11.420 -9.544 588 HD3 LYS 83 3HD LYS 83 -1.166 -9.786 -9.077 589 HE2 LYS 83 2HE LYS 83 -1.360 -10.405 -6.686 590 HE3 LYS 83 3HE LYS 83 -1.638 -12.099 -7.164 591 HZ1 LYS 83 3HZ LYS 83 0.561 -12.223 -8.030 592 HZ2 LYS 83 1HZ LYS 83 0.817 -10.646 -7.554 593 HZ3 LYS 83 2HZ LYS 83 0.589 -11.698 -6.424 594 H ALA 84 H ALA 84 -6.432 -12.196 -6.415 595 HA ALA 84 HA ALA 84 -6.404 -14.119 -8.494 596 HB1 ALA 84 1HB ALA 84 -7.380 -15.636 -6.722 597 HB2 ALA 84 2HB ALA 84 -6.202 -14.688 -6.077 598 HB3 ALA 84 3HB ALA 84 -7.803 -14.043 -5.853 599 H GLY 85 H GLY 85 -9.005 -11.786 -7.723 600 HA2 GLY 85 2HA GLY 85 -10.555 -12.401 -9.996 601 HA3 GLY 85 3HA GLY 85 -11.007 -13.511 -8.730 602 H GLY 86 H GLY 86 -12.937 -11.915 -9.454 603 HA2 GLY 86 2HA GLY 86 -14.569 -11.032 -8.240 604 HA3 GLY 86 3HA GLY 86 -13.442 -10.614 -6.959 605 H TRP 87 H TRP 87 -11.727 -8.638 -8.275 606 HA TRP 87 HA TRP 87 -13.648 -6.476 -8.796 607 HB2 TRP 87 2HB TRP 87 -11.155 -6.528 -7.119 608 HB3 TRP 87 3HB TRP 87 -12.345 -5.242 -7.251 609 HD1 TRP 87 1HD TRP 87 -14.504 -5.480 -5.972 610 HE1 TRP 87 1HE TRP 87 -14.942 -6.805 -3.634 611 HE3 TRP 87 3HE TRP 87 -10.736 -8.819 -6.068 612 HZ2 TRP 87 2HZ TRP 87 -14.203 -9.417 -2.645 613 HZ3 TRP 87 3HZ TRP 87 -10.412 -10.513 -4.360 614 HH2 TRP 87 2HH TRP 87 -12.291 -11.020 -2.745 615 HN1 NH2 88 2HN NH2 88 -10.422 -6.509 -11.158 616 HN2 NH2 88 H NH2 88 -10.825 -8.003 -10.434 Start of MODEL 10 1 H1 ACE 1 3HH3 ACE 1 -21.708 4.787 2.341 2 H2 ACE 1 1HH3 ACE 1 -23.462 4.677 2.707 3 H3 ACE 1 2HH3 ACE 1 -22.350 3.726 3.588 4 H ALA 2 H ALA 2 -20.869 2.460 1.747 5 HA ALA 2 HA ALA 2 -20.557 0.981 0.287 6 HB1 ALA 2 1HB ALA 2 -22.212 -0.865 0.048 7 HB2 ALA 2 2HB ALA 2 -22.201 -0.241 1.728 8 HB3 ALA 2 3HB ALA 2 -23.464 0.272 0.572 9 H LYS 3 H LYS 3 -23.025 3.016 -0.722 10 HA LYS 3 HA LYS 3 -23.399 2.257 -3.472 11 HB2 LYS 3 2HB LYS 3 -24.755 4.052 -3.636 12 HB3 LYS 3 3HB LYS 3 -24.746 3.740 -1.888 13 HG2 LYS 3 2HG LYS 3 -24.698 6.017 -2.032 14 HG3 LYS 3 3HG LYS 3 -23.036 5.559 -1.652 15 HD2 LYS 3 2HD LYS 3 -23.238 7.460 -3.240 16 HD3 LYS 3 3HD LYS 3 -22.230 6.101 -3.775 17 HE2 LYS 3 2HE LYS 3 -23.937 5.245 -5.246 18 HE3 LYS 3 3HE LYS 3 -25.099 6.353 -4.507 19 HZ1 LYS 3 3HZ LYS 3 -23.500 8.166 -5.387 20 HZ2 LYS 3 1HZ LYS 3 -22.805 6.912 -6.240 21 HZ3 LYS 3 2HZ LYS 3 -24.369 7.227 -6.515 22 H ALA 4 H ALA 4 -20.487 3.394 -2.343 23 HA ALA 4 HA ALA 4 -19.778 4.339 -5.052 24 HB1 ALA 4 1HB ALA 4 -19.290 5.825 -3.225 25 HB2 ALA 4 2HB ALA 4 -18.255 4.653 -2.477 26 HB3 ALA 4 3HB ALA 4 -17.861 5.250 -4.127 27 H ALA 5 H ALA 5 -19.731 1.618 -3.145 28 HA ALA 5 HA ALA 5 -17.242 0.504 -3.003 29 HB1 ALA 5 1HB ALA 5 -19.662 -1.118 -3.658 30 HB2 ALA 5 2HB ALA 5 -18.168 -1.759 -3.113 31 HB3 ALA 5 3HB ALA 5 -19.157 -0.666 -2.007 32 H ALA 6 H ALA 6 -19.322 -0.393 -5.880 33 HA ALA 6 HA ALA 6 -16.947 -1.288 -7.162 34 HB1 ALA 6 1HB ALA 6 -19.646 -0.883 -8.404 35 HB2 ALA 6 2HB ALA 6 -18.514 -2.159 -8.827 36 HB3 ALA 6 3HB ALA 6 -19.398 -2.221 -7.285 37 H ALA 7 H ALA 7 -17.139 1.617 -6.607 38 HA ALA 7 HA ALA 7 -16.149 2.518 -9.242 39 HB1 ALA 7 1HB ALA 7 -18.042 3.808 -8.939 40 HB2 ALA 7 2HB ALA 7 -17.539 4.328 -7.238 41 HB3 ALA 7 3HB ALA 7 -16.633 4.819 -8.672 42 H ALA 8 H ALA 8 -15.820 2.908 -5.804 43 HA ALA 8 HA ALA 8 -13.055 3.818 -5.762 44 HB1 ALA 8 1HB ALA 8 -14.755 4.171 -3.962 45 HB2 ALA 8 2HB ALA 8 -14.572 2.533 -3.395 46 HB3 ALA 8 3HB ALA 8 -13.205 3.533 -3.423 47 H ILE 9 H ILE 9 -14.351 0.500 -5.173 48 HA ILE 9 HA ILE 9 -11.712 -0.544 -4.837 49 HB ILE 9 HB ILE 9 -14.586 -1.659 -4.942 50 HG12 ILE 9 2HG1 ILE 9 -14.219 -2.334 -2.680 51 HG13 ILE 9 3HG1 ILE 9 -12.538 -1.908 -2.675 52 HG21 ILE 9 1HG2 ILE 9 -12.238 -3.408 -4.815 53 HG22 ILE 9 2HG2 ILE 9 -13.801 -3.767 -4.264 54 HG23 ILE 9 3HG2 ILE 9 -13.669 -3.386 -5.947 55 HD11 ILE 9 3HD1 ILE 9 -13.757 -0.361 -1.367 56 HD12 ILE 9 1HD1 ILE 9 -13.033 0.414 -2.762 57 HD13 ILE 9 2HD1 ILE 9 -14.829 0.128 -2.716 58 H LYS 10 H LYS 10 -13.715 -0.258 -7.498 59 HA LYS 10 HA LYS 10 -12.532 -2.361 -9.259 60 HB2 LYS 10 2HB LYS 10 -14.811 -1.252 -9.528 61 HB3 LYS 10 3HB LYS 10 -13.814 0.210 -9.806 62 HG2 LYS 10 2HG LYS 10 -12.819 -0.865 -11.844 63 HG3 LYS 10 3HG LYS 10 -13.601 -2.399 -11.339 64 HD2 LYS 10 2HD LYS 10 -15.855 -1.310 -11.591 65 HD3 LYS 10 3HD LYS 10 -15.059 0.117 -12.273 66 HE2 LYS 10 2HE LYS 10 -14.139 -1.073 -14.113 67 HE3 LYS 10 3HE LYS 10 -14.519 -2.606 -13.412 68 HZ1 LYS 10 3HZ LYS 10 -16.891 -2.091 -13.835 69 HZ2 LYS 10 1HZ LYS 10 -16.563 -0.529 -14.264 70 HZ3 LYS 10 2HZ LYS 10 -16.049 -1.696 -15.182 71 H ALA 11 H ALA 11 -12.154 1.197 -8.954 72 HA ALA 11 HA ALA 11 -10.069 1.645 -10.667 73 HB1 ALA 11 1HB ALA 11 -10.535 3.001 -7.944 74 HB2 ALA 11 2HB ALA 11 -9.832 3.641 -9.463 75 HB3 ALA 11 3HB ALA 11 -11.545 3.306 -9.470 76 H ILE 12 H ILE 12 -9.457 1.648 -7.176 77 HA ILE 12 HA ILE 12 -6.724 1.120 -7.165 78 HB ILE 12 HB ILE 12 -7.137 -0.139 -5.029 79 HG12 ILE 12 2HG1 ILE 12 -9.550 1.571 -4.485 80 HG13 ILE 12 3HG1 ILE 12 -9.768 0.098 -5.515 81 HG21 ILE 12 1HG2 ILE 12 -7.192 2.201 -3.872 82 HG22 ILE 12 2HG2 ILE 12 -6.134 2.111 -5.146 83 HG23 ILE 12 3HG2 ILE 12 -7.783 2.817 -5.296 84 HD11 ILE 12 3HD1 ILE 12 -9.074 -1.365 -3.879 85 HD12 ILE 12 1HD1 ILE 12 -8.277 -0.035 -2.926 86 HD13 ILE 12 2HD1 ILE 12 -10.118 -0.090 -3.117 87 H ALA 13 H ALA 13 -9.256 -1.518 -7.286 88 HA ALA 13 HA ALA 13 -7.342 -3.468 -6.642 89 HB1 ALA 13 1HB ALA 13 -8.943 -5.134 -7.567 90 HB2 ALA 13 2HB ALA 13 -9.846 -4.071 -6.469 91 HB3 ALA 13 3HB ALA 13 -9.931 -3.633 -8.126 92 H ALA 14 H ALA 14 -8.059 -2.116 -9.902 93 HA ALA 14 HA ALA 14 -6.422 -4.250 -11.140 94 HB1 ALA 14 1HB ALA 14 -7.130 -3.480 -13.035 95 HB2 ALA 14 2HB ALA 14 -8.486 -3.326 -11.981 96 HB3 ALA 14 3HB ALA 14 -7.581 -1.821 -12.384 97 H ILE 15 H ILE 15 -5.936 -0.958 -9.838 98 HA ILE 15 HA ILE 15 -3.275 -0.775 -11.110 99 HB ILE 15 HB ILE 15 -4.777 0.644 -8.906 100 HG12 ILE 15 2HG1 ILE 15 -3.835 2.619 -10.248 101 HG13 ILE 15 3HG1 ILE 15 -3.249 1.412 -11.362 102 HG21 ILE 15 1HG2 ILE 15 -2.791 0.271 -7.759 103 HG22 ILE 15 2HG2 ILE 15 -1.873 0.677 -9.224 104 HG23 ILE 15 3HG2 ILE 15 -2.795 1.939 -8.225 105 HD11 ILE 15 3HD1 ILE 15 -6.112 2.118 -10.554 106 HD12 ILE 15 1HD1 ILE 15 -5.406 2.254 -12.229 107 HD13 ILE 15 2HD1 ILE 15 -5.783 0.697 -11.588 108 H ILE 16 H ILE 16 -4.472 -1.762 -7.961 109 HA ILE 16 HA ILE 16 -2.237 -2.883 -6.858 110 HB ILE 16 HB ILE 16 -5.150 -3.249 -6.407 111 HG12 ILE 16 2HG1 ILE 16 -2.816 -2.207 -4.807 112 HG13 ILE 16 3HG1 ILE 16 -3.880 -1.173 -5.662 113 HG21 ILE 16 1HG2 ILE 16 -4.197 -5.479 -5.832 114 HG22 ILE 16 2HG2 ILE 16 -3.276 -4.582 -4.575 115 HG23 ILE 16 3HG2 ILE 16 -5.070 -4.600 -4.549 116 HD11 ILE 16 3HD1 ILE 16 -5.749 -2.261 -4.122 117 HD12 ILE 16 1HD1 ILE 16 -4.311 -2.658 -3.104 118 HD13 ILE 16 2HD1 ILE 16 -4.589 -1.016 -3.447 119 H LYS 17 H LYS 17 -4.329 -4.697 -9.044 120 HA LYS 17 HA LYS 17 -2.915 -7.139 -9.139 121 HB2 LYS 17 2HB LYS 17 -5.019 -6.764 -10.029 122 HB3 LYS 17 3HB LYS 17 -4.505 -5.548 -11.117 123 HG2 LYS 17 2HG LYS 17 -3.354 -7.298 -12.489 124 HG3 LYS 17 3HG LYS 17 -3.689 -8.442 -11.212 125 HD2 LYS 17 2HD LYS 17 -6.169 -8.219 -11.720 126 HD3 LYS 17 3HD LYS 17 -5.768 -6.752 -12.671 127 HE2 LYS 17 2HE LYS 17 -4.367 -8.272 -14.192 128 HE3 LYS 17 3HE LYS 17 -5.238 -9.633 -13.411 129 HZ1 LYS 17 3HZ LYS 17 -6.767 -7.559 -14.678 130 HZ2 LYS 17 1HZ LYS 17 -6.240 -8.559 -15.545 131 HZ3 LYS 17 2HZ LYS 17 -7.186 -9.154 -14.324 132 H ALA 18 H ALA 18 -2.146 -4.108 -10.623 133 HA ALA 18 HA ALA 18 0.098 -5.156 -12.313 134 HB1 ALA 18 1HB ALA 18 0.022 -2.914 -13.219 135 HB2 ALA 18 2HB ALA 18 -1.362 -3.935 -13.631 136 HB3 ALA 18 3HB ALA 18 -1.426 -2.680 -12.349 137 H GLY 19 H GLY 19 -0.185 -4.558 -9.165 138 HA2 GLY 19 2HA GLY 19 2.258 -2.905 -8.908 139 HA3 GLY 19 3HA GLY 19 0.900 -2.495 -7.944 140 H GLY 20 H GLY 20 3.297 -3.209 -6.754 141 HA2 GLY 20 2HA GLY 20 4.075 -5.909 -6.408 142 HA3 GLY 20 3HA GLY 20 4.524 -4.441 -5.456 143 H TRP 21 H TRP 21 1.098 -4.818 -5.126 144 HA TRP 21 HA TRP 21 1.792 -4.649 -2.278 145 HB2 TRP 21 2HB TRP 21 -0.713 -4.554 -3.960 146 HB3 TRP 21 3HB TRP 21 -0.696 -4.794 -2.212 147 HD1 TRP 21 1HD TRP 21 0.472 -2.526 -0.819 148 HE1 TRP 21 1HE TRP 21 0.788 -0.124 -1.516 149 HE3 TRP 21 3HE TRP 21 -0.364 -2.989 -5.755 150 HZ2 TRP 21 2HZ TRP 21 -0.015 1.548 -3.861 151 HZ3 TRP 21 3HZ TRP 21 -0.852 -0.929 -7.196 152 HH2 TRP 21 2HH TRP 21 -0.691 1.327 -6.205 153 HN1 NH2 22 2HN NH2 22 1.021 -7.661 -0.868 154 HN2 NH2 22 H NH2 22 1.324 -5.952 -0.699 155 H1 ACE 23 3HH3 ACE 23 8.953 1.602 2.202 156 H2 ACE 23 1HH3 ACE 23 8.109 0.909 3.697 157 H3 ACE 23 2HH3 ACE 23 8.580 -0.091 2.322 158 H ALA 24 H ALA 24 6.440 2.679 3.074 159 HA ALA 24 HA ALA 24 4.236 1.409 1.790 160 HB1 ALA 24 1HB ALA 24 4.092 3.982 3.189 161 HB2 ALA 24 2HB ALA 24 2.942 2.760 3.059 162 HB3 ALA 24 3HB ALA 24 4.311 2.535 4.185 163 H LYS 25 H LYS 25 6.418 2.932 0.214 164 HA LYS 25 HA LYS 25 5.894 5.424 -0.837 165 HB2 LYS 25 2HB LYS 25 7.878 4.043 -1.224 166 HB3 LYS 25 3HB LYS 25 7.011 2.853 -2.087 167 HG2 LYS 25 2HG LYS 25 8.353 4.344 -3.518 168 HG3 LYS 25 3HG LYS 25 6.630 4.385 -3.894 169 HD2 LYS 25 2HD LYS 25 6.473 6.678 -2.961 170 HD3 LYS 25 3HD LYS 25 8.157 6.446 -2.406 171 HE2 LYS 25 2HE LYS 25 8.910 6.259 -4.809 172 HE3 LYS 25 3HE LYS 25 7.163 6.215 -5.196 173 HZ1 LYS 25 3HZ LYS 25 7.072 8.593 -4.451 174 HZ2 LYS 25 1HZ LYS 25 8.704 8.512 -4.054 175 HZ3 LYS 25 2HZ LYS 25 8.168 8.436 -5.566 176 H ALA 26 H ALA 26 4.704 2.283 -2.084 177 HA ALA 26 HA ALA 26 3.100 3.609 -4.062 178 HB1 ALA 26 1HB ALA 26 4.241 1.371 -4.443 179 HB2 ALA 26 2HB ALA 26 3.331 0.641 -3.158 180 HB3 ALA 26 3HB ALA 26 2.510 1.239 -4.636 181 H ALA 27 H ALA 27 2.515 1.590 -1.060 182 HA ALA 27 HA ALA 27 -0.127 1.567 -1.193 183 HB1 ALA 27 1HB ALA 27 1.882 1.378 1.151 184 HB2 ALA 27 2HB ALA 27 0.110 1.000 1.323 185 HB3 ALA 27 3HB ALA 27 1.133 -0.005 0.346 186 H ALA 28 H ALA 28 1.703 3.933 0.607 187 HA ALA 28 HA ALA 28 -0.684 5.437 1.134 188 HB1 ALA 28 1HB ALA 28 1.212 5.417 2.646 189 HB2 ALA 28 2HB ALA 28 2.235 5.983 1.322 190 HB3 ALA 28 3HB ALA 28 1.069 7.116 2.087 191 H ALA 29 H ALA 29 -0.119 5.046 -1.728 192 HA ALA 29 HA ALA 29 -1.073 7.798 -2.205 193 HB1 ALA 29 1HB ALA 29 -0.292 7.056 -4.706 194 HB2 ALA 29 2HB ALA 29 0.392 8.310 -3.624 195 HB3 ALA 29 3HB ALA 29 1.132 6.721 -3.554 196 H ALA 30 H ALA 30 -1.191 4.331 -3.059 197 HA ALA 30 HA ALA 30 -3.672 4.372 -4.593 198 HB1 ALA 30 1HB ALA 30 -2.013 2.345 -3.202 199 HB2 ALA 30 2HB ALA 30 -3.426 1.922 -4.263 200 HB3 ALA 30 3HB ALA 30 -1.967 2.696 -4.881 201 H ILE 31 H ILE 31 -2.859 3.542 -1.175 202 HA ILE 31 HA ILE 31 -5.625 3.390 -0.291 203 HB ILE 31 HB ILE 31 -2.951 2.767 0.781 204 HG12 ILE 31 2HG1 ILE 31 -3.650 0.530 0.981 205 HG13 ILE 31 3HG1 ILE 31 -5.246 0.885 0.384 206 HG21 ILE 31 1HG2 ILE 31 -4.073 3.627 2.613 207 HG22 ILE 31 2HG2 ILE 31 -5.483 2.511 2.522 208 HG23 ILE 31 3HG2 ILE 31 -3.834 1.879 2.755 209 HD11 ILE 31 3HD1 ILE 31 -3.681 -0.259 -1.209 210 HD12 ILE 31 1HD1 ILE 31 -4.458 1.168 -1.869 211 HD13 ILE 31 2HD1 ILE 31 -2.803 1.311 -1.359 212 H LYS 32 H LYS 32 -3.164 5.803 -0.214 213 HA LYS 32 HA LYS 32 -4.231 7.289 1.948 214 HB2 LYS 32 2HB LYS 32 -2.181 7.902 1.238 215 HB3 LYS 32 3HB LYS 32 -2.605 8.269 -0.361 216 HG2 LYS 32 2HG LYS 32 -4.046 10.206 0.693 217 HG3 LYS 32 3HG LYS 32 -3.204 9.842 2.191 218 HD2 LYS 32 2HD LYS 32 -1.015 10.279 1.194 219 HD3 LYS 32 3HD LYS 32 -1.768 10.350 -0.407 220 HE2 LYS 32 2HE LYS 32 -3.004 12.370 0.155 221 HE3 LYS 32 3HE LYS 32 -2.687 12.132 1.889 222 HZ1 LYS 32 3HZ LYS 32 -1.390 13.769 1.134 223 HZ2 LYS 32 1HZ LYS 32 -0.205 12.556 1.286 224 HZ3 LYS 32 2HZ LYS 32 -0.699 12.945 -0.101 225 H ALA 33 H ALA 33 -5.046 7.260 -1.475 226 HA ALA 33 HA ALA 33 -7.220 9.269 -1.451 227 HB1 ALA 33 1HB ALA 33 -6.190 7.230 -3.500 228 HB2 ALA 33 2HB ALA 33 -7.256 8.674 -3.753 229 HB3 ALA 33 3HB ALA 33 -5.506 8.742 -3.306 230 H ILE 34 H ILE 34 -7.222 6.198 -0.482 231 HA ILE 34 HA ILE 34 -10.242 6.290 -0.692 232 HB ILE 34 HB ILE 34 -10.302 3.762 -0.532 233 HG12 ILE 34 2HG1 ILE 34 -7.378 3.785 -1.241 234 HG13 ILE 34 3HG1 ILE 34 -7.821 3.722 0.469 235 HG21 ILE 34 1HG2 ILE 34 -8.653 4.724 -2.828 236 HG22 ILE 34 2HG2 ILE 34 -9.755 3.332 -2.699 237 HG23 ILE 34 3HG2 ILE 34 -10.416 5.031 -2.594 238 HD11 ILE 34 3HD1 ILE 34 -7.616 1.450 -1.133 239 HD12 ILE 34 1HD1 ILE 34 -8.341 1.605 0.452 240 HD13 ILE 34 2HD1 ILE 34 -9.338 1.710 -0.975 241 H ALA 35 H ALA 35 -7.680 5.574 1.574 242 HA ALA 35 HA ALA 35 -9.314 4.348 3.491 243 HB1 ALA 35 1HB ALA 35 -6.921 6.245 3.911 244 HB2 ALA 35 2HB ALA 35 -7.343 4.948 5.038 245 HB3 ALA 35 3HB ALA 35 -6.782 4.608 3.356 246 H ALA 36 H ALA 36 -9.009 7.951 2.996 247 HA ALA 36 HA ALA 36 -10.651 8.318 5.365 248 HB1 ALA 36 1HB ALA 36 -8.970 9.967 4.729 249 HB2 ALA 36 2HB ALA 36 -9.759 10.266 3.180 250 HB3 ALA 36 3HB ALA 36 -10.627 10.604 4.659 251 H ILE 37 H ILE 37 -11.238 8.418 1.888 252 HA ILE 37 HA ILE 37 -14.002 8.720 2.008 253 HB ILE 37 HB ILE 37 -12.295 7.430 -0.127 254 HG12 ILE 37 2HG1 ILE 37 -13.403 9.072 -1.533 255 HG13 ILE 37 3HG1 ILE 37 -14.211 9.635 -0.104 256 HG21 ILE 37 1HG2 ILE 37 -15.262 7.448 -0.343 257 HG22 ILE 37 2HG2 ILE 37 -13.967 6.895 -1.504 258 HG23 ILE 37 3HG2 ILE 37 -14.261 5.946 -0.096 259 HD11 ILE 37 3HD1 ILE 37 -11.728 10.227 0.777 260 HD12 ILE 37 1HD1 ILE 37 -11.183 9.510 -0.725 261 HD13 ILE 37 2HD1 ILE 37 -12.255 10.993 -0.741 262 H ILE 38 H ILE 38 -12.183 5.643 2.343 263 HA ILE 38 HA ILE 38 -14.487 4.127 2.753 264 HB ILE 38 HB ILE 38 -11.514 3.668 3.108 265 HG12 ILE 38 2HG1 ILE 38 -13.780 2.528 1.464 266 HG13 ILE 38 3HG1 ILE 38 -12.528 3.698 0.953 267 HG21 ILE 38 1HG2 ILE 38 -12.402 2.379 5.022 268 HG22 ILE 38 2HG2 ILE 38 -13.562 1.743 3.939 269 HG23 ILE 38 3HG2 ILE 38 -11.846 1.295 3.661 270 HD11 ILE 38 3HD1 ILE 38 -11.918 0.851 1.640 271 HD12 ILE 38 1HD1 ILE 38 -12.003 1.522 0.010 272 HD13 ILE 38 2HD1 ILE 38 -10.874 2.315 1.159 273 H LYS 39 H LYS 39 -12.919 6.259 5.006 274 HA LYS 39 HA LYS 39 -14.131 5.083 7.321 275 HB2 LYS 39 2HB LYS 39 -12.111 6.261 7.600 276 HB3 LYS 39 3HB LYS 39 -12.715 7.649 6.690 277 HG2 LYS 39 2HG LYS 39 -14.271 8.227 8.458 278 HG3 LYS 39 3HG LYS 39 -13.828 6.805 9.372 279 HD2 LYS 39 2HD LYS 39 -11.504 7.662 9.604 280 HD3 LYS 39 3HD LYS 39 -11.880 9.086 8.660 281 HE2 LYS 39 2HE LYS 39 -13.663 9.709 10.275 282 HE3 LYS 39 3HE LYS 39 -13.201 8.395 11.333 283 HZ1 LYS 39 3HZ LYS 39 -11.275 10.401 10.512 284 HZ2 LYS 39 1HZ LYS 39 -12.300 10.582 11.740 285 HZ3 LYS 39 2HZ LYS 39 -11.091 9.395 11.755 286 H ALA 40 H ALA 40 -15.064 7.372 4.920 287 HA ALA 40 HA ALA 40 -17.274 8.326 6.648 288 HB1 ALA 40 1HB ALA 40 -16.371 10.128 5.409 289 HB2 ALA 40 2HB ALA 40 -16.677 9.342 3.849 290 HB3 ALA 40 3HB ALA 40 -17.962 9.892 4.901 291 H GLY 41 H GLY 41 -16.923 6.789 3.451 292 HA2 GLY 41 2HA GLY 41 -19.474 6.272 2.627 293 HA3 GLY 41 3HA GLY 41 -17.852 5.579 2.147 294 H GLY 42 H GLY 42 -18.495 4.555 5.235 295 HA2 GLY 42 2HA GLY 42 -18.928 2.645 6.191 296 HA3 GLY 42 3HA GLY 42 -20.476 2.905 5.617 297 H TRP 43 H TRP 43 -17.181 1.610 4.512 298 HA TRP 43 HA TRP 43 -18.287 -0.492 2.952 299 HB2 TRP 43 2HB TRP 43 -15.630 0.674 3.514 300 HB3 TRP 43 3HB TRP 43 -15.743 -1.054 3.008 301 HD1 TRP 43 1HD TRP 43 -16.735 -1.819 0.808 302 HE1 TRP 43 1HE TRP 43 -16.829 -0.726 -1.421 303 HE3 TRP 43 3HE TRP 43 -16.184 2.873 2.385 304 HZ2 TRP 43 2HZ TRP 43 -16.419 2.091 -2.531 305 HZ3 TRP 43 3HZ TRP 43 -15.849 4.795 0.866 306 HH2 TRP 43 2HH TRP 43 -15.977 4.411 -1.560 307 HN1 NH2 44 2HN NH2 44 -17.619 -1.868 6.721 308 HN2 NH2 44 H NH2 44 -17.217 -0.208 6.382 309 H1 ACE 45 3HH3 ACE 45 -24.602 -10.789 -5.343 310 H2 ACE 45 1HH3 ACE 45 -23.872 -9.398 -6.179 311 H3 ACE 45 2HH3 ACE 45 -22.961 -10.930 -6.037 312 H ALA 46 H ALA 46 -21.690 -9.013 -5.089 313 HA ALA 46 HA ALA 46 -20.250 -8.447 -3.479 314 HB1 ALA 46 1HB ALA 46 -21.939 -6.601 -3.507 315 HB2 ALA 46 2HB ALA 46 -22.769 -7.333 -2.174 316 HB3 ALA 46 3HB ALA 46 -21.199 -6.830 -1.874 317 H LYS 47 H LYS 47 -21.488 -11.220 -2.972 318 HA LYS 47 HA LYS 47 -21.169 -11.759 -0.234 319 HB2 LYS 47 2HB LYS 47 -22.318 -13.237 -1.779 320 HB3 LYS 47 3HB LYS 47 -20.846 -13.445 -2.746 321 HG2 LYS 47 2HG LYS 47 -21.213 -15.387 -1.603 322 HG3 LYS 47 3HG LYS 47 -19.747 -14.756 -1.065 323 HD2 LYS 47 2HD LYS 47 -20.640 -14.358 1.093 324 HD3 LYS 47 3HD LYS 47 -22.244 -14.070 0.478 325 HE2 LYS 47 2HE LYS 47 -22.649 -16.487 0.320 326 HE3 LYS 47 3HE LYS 47 -20.964 -16.829 0.696 327 HZ1 LYS 47 3HZ LYS 47 -22.637 -15.320 2.624 328 HZ2 LYS 47 1HZ LYS 47 -22.649 -16.887 2.556 329 HZ3 LYS 47 2HZ LYS 47 -21.250 -16.123 2.904 330 H ALA 48 H ALA 48 -18.645 -11.286 -2.797 331 HA ALA 48 HA ALA 48 -16.636 -12.290 -0.935 332 HB1 ALA 48 1HB ALA 48 -16.393 -11.183 -3.771 333 HB2 ALA 48 2HB ALA 48 -15.141 -11.951 -2.917 334 HB3 ALA 48 3HB ALA 48 -16.578 -12.906 -3.327 335 H ALA 49 H ALA 49 -17.584 -9.408 -2.637 336 HA ALA 49 HA ALA 49 -15.848 -7.350 -1.805 337 HB1 ALA 49 1HB ALA 49 -18.753 -7.340 -2.233 338 HB2 ALA 49 2HB ALA 49 -17.773 -5.931 -1.990 339 HB3 ALA 49 3HB ALA 49 -17.445 -7.010 -3.440 340 H ALA 50 H ALA 50 -18.903 -7.945 0.042 341 HA ALA 50 HA ALA 50 -17.715 -6.412 2.284 342 HB1 ALA 50 1HB ALA 50 -19.972 -6.122 1.545 343 HB2 ALA 50 2HB ALA 50 -20.261 -7.850 1.857 344 HB3 ALA 50 3HB ALA 50 -20.026 -6.672 3.248 345 H ALA 51 H ALA 51 -16.448 -8.882 1.573 346 HA ALA 51 HA ALA 51 -16.345 -9.967 4.357 347 HB1 ALA 51 1HB ALA 51 -16.154 -12.173 3.773 348 HB2 ALA 51 2HB ALA 51 -17.317 -11.637 2.485 349 HB3 ALA 51 3HB ALA 51 -15.584 -11.844 2.212 350 H ALA 52 H ALA 52 -14.356 -9.857 1.355 351 HA ALA 52 HA ALA 52 -11.917 -9.498 2.646 352 HB1 ALA 52 1HB ALA 52 -12.151 -10.070 0.142 353 HB2 ALA 52 2HB ALA 52 -12.824 -8.426 -0.022 354 HB3 ALA 52 3HB ALA 52 -11.196 -8.687 0.553 355 H ILE 53 H ILE 53 -13.781 -6.901 1.254 356 HA ILE 53 HA ILE 53 -12.202 -4.877 2.390 357 HB ILE 53 HB ILE 53 -14.830 -4.995 0.720 358 HG12 ILE 53 2HG1 ILE 53 -13.384 -3.640 -0.802 359 HG13 ILE 53 3HG1 ILE 53 -12.027 -3.935 0.234 360 HG21 ILE 53 1HG2 ILE 53 -13.516 -2.521 1.762 361 HG22 ILE 53 2HG2 ILE 53 -14.740 -2.507 0.527 362 HG23 ILE 53 3HG2 ILE 53 -15.210 -2.946 2.099 363 HD11 ILE 53 3HD1 ILE 53 -13.603 -6.264 -0.823 364 HD12 ILE 53 1HD1 ILE 53 -12.479 -5.447 -1.928 365 HD13 ILE 53 2HD1 ILE 53 -11.802 -6.113 -0.470 366 H LYS 54 H LYS 54 -15.077 -6.336 3.499 367 HA LYS 54 HA LYS 54 -15.743 -4.454 5.659 368 HB2 LYS 54 2HB LYS 54 -17.277 -6.280 4.864 369 HB3 LYS 54 3HB LYS 54 -16.254 -7.388 5.772 370 HG2 LYS 54 2HG LYS 54 -16.578 -5.968 7.827 371 HG3 LYS 54 3HG LYS 54 -17.751 -5.002 6.900 372 HD2 LYS 54 2HD LYS 54 -19.212 -6.373 7.799 373 HD3 LYS 54 3HD LYS 54 -18.919 -7.328 6.385 374 HE2 LYS 54 2HE LYS 54 -17.370 -8.782 7.615 375 HE3 LYS 54 3HE LYS 54 -17.681 -7.885 9.095 376 HZ1 LYS 54 3HZ LYS 54 -20.146 -8.589 8.869 377 HZ2 LYS 54 1HZ LYS 54 -19.696 -9.310 7.549 378 HZ3 LYS 54 2HZ LYS 54 -19.121 -9.763 8.976 379 H ALA 55 H ALA 55 -13.890 -7.352 5.691 380 HA ALA 55 HA ALA 55 -12.959 -7.001 8.270 381 HB1 ALA 55 1HB ALA 55 -10.998 -8.616 7.592 382 HB2 ALA 55 2HB ALA 55 -12.690 -8.956 7.711 383 HB3 ALA 55 3HB ALA 55 -11.961 -8.712 6.035 384 H ILE 56 H ILE 56 -11.241 -5.674 5.452 385 HA ILE 56 HA ILE 56 -9.212 -4.397 7.181 386 HB ILE 56 HB ILE 56 -8.823 -3.136 4.863 387 HG12 ILE 56 2HG1 ILE 56 -9.993 -5.372 3.463 388 HG13 ILE 56 3HG1 ILE 56 -11.130 -4.155 4.066 389 HG21 ILE 56 1HG2 ILE 56 -7.400 -4.985 4.226 390 HG22 ILE 56 2HG2 ILE 56 -7.447 -4.727 5.929 391 HG23 ILE 56 3HG2 ILE 56 -8.369 -6.133 5.169 392 HD11 ILE 56 3HD1 ILE 56 -10.040 -2.374 3.002 393 HD12 ILE 56 1HD1 ILE 56 -8.619 -3.319 2.520 394 HD13 ILE 56 2HD1 ILE 56 -10.240 -3.713 1.838 395 H ALA 57 H ALA 57 -12.230 -3.098 5.315 396 HA ALA 57 HA ALA 57 -11.517 -0.546 5.628 397 HB1 ALA 57 1HB ALA 57 -14.321 -1.822 5.573 398 HB2 ALA 57 2HB ALA 57 -14.118 -0.127 5.396 399 HB3 ALA 57 3HB ALA 57 -13.399 -1.374 4.217 400 H ALA 58 H ALA 58 -13.392 -2.414 7.960 401 HA ALA 58 HA ALA 58 -13.936 -0.160 9.551 402 HB1 ALA 58 1HB ALA 58 -15.228 -2.034 9.844 403 HB2 ALA 58 2HB ALA 58 -13.973 -3.096 10.303 404 HB3 ALA 58 3HB ALA 58 -14.521 -1.810 11.431 405 H ILE 59 H ILE 59 -11.116 -2.172 9.537 406 HA ILE 59 HA ILE 59 -9.676 -0.786 11.782 407 HB ILE 59 HB ILE 59 -9.006 -2.989 9.818 408 HG12 ILE 59 2HG1 ILE 59 -8.724 -4.386 11.932 409 HG13 ILE 59 3HG1 ILE 59 -9.613 -3.195 12.852 410 HG21 ILE 59 1HG2 ILE 59 -7.002 -3.332 11.070 411 HG22 ILE 59 2HG2 ILE 59 -6.953 -1.760 10.348 412 HG23 ILE 59 3HG2 ILE 59 -7.263 -1.888 12.105 413 HD11 ILE 59 3HD1 ILE 59 -11.052 -4.794 12.552 414 HD12 ILE 59 1HD1 ILE 59 -11.573 -3.474 11.495 415 HD13 ILE 59 2HD1 ILE 59 -10.785 -4.930 10.775 416 H ILE 60 H ILE 60 -9.615 -0.813 8.261 417 HA ILE 60 HA ILE 60 -7.527 1.129 8.357 418 HB ILE 60 HB ILE 60 -9.446 0.203 6.170 419 HG12 ILE 60 2HG1 ILE 60 -6.549 -0.130 6.676 420 HG13 ILE 60 3HG1 ILE 60 -7.781 -1.370 6.604 421 HG21 ILE 60 1HG2 ILE 60 -9.390 2.523 5.714 422 HG22 ILE 60 2HG2 ILE 60 -7.588 2.552 5.884 423 HG23 ILE 60 3HG2 ILE 60 -8.407 1.752 4.564 424 HD11 ILE 60 3HD1 ILE 60 -6.506 -1.547 4.515 425 HD12 ILE 60 1HD1 ILE 60 -8.063 -0.642 4.096 426 HD13 ILE 60 2HD1 ILE 60 -6.581 0.182 4.463 427 H LYS 61 H LYS 61 -11.056 1.812 8.315 428 HA LYS 61 HA LYS 61 -10.750 4.475 8.398 429 HB2 LYS 61 2HB LYS 61 -12.852 4.761 9.328 430 HB3 LYS 61 3HB LYS 61 -12.819 3.456 8.145 431 HG2 LYS 61 2HG LYS 61 -14.271 2.733 9.799 432 HG3 LYS 61 3HG LYS 61 -12.849 1.813 9.950 433 HD2 LYS 61 2HD LYS 61 -12.268 3.261 11.984 434 HD3 LYS 61 3HD LYS 61 -13.487 4.418 11.612 435 HE2 LYS 61 2HE LYS 61 -15.212 2.548 11.887 436 HE3 LYS 61 3HE LYS 61 -13.992 1.491 12.501 437 HZ1 LYS 61 3HZ LYS 61 -13.577 3.246 14.274 438 HZ2 LYS 61 1HZ LYS 61 -14.773 4.023 13.537 439 HZ3 LYS 61 2HZ LYS 61 -15.115 2.551 14.242 440 H ALA 62 H ALA 62 -9.676 2.446 10.817 441 HA ALA 62 HA ALA 62 -9.601 4.389 12.975 442 HB1 ALA 62 1HB ALA 62 -9.580 1.445 13.007 443 HB2 ALA 62 2HB ALA 62 -9.322 2.436 14.437 444 HB3 ALA 62 3HB ALA 62 -10.935 2.443 13.483 445 H GLY 63 H GLY 63 -7.440 3.228 10.700 446 HA2 GLY 63 2HA GLY 63 -5.074 3.252 12.483 447 HA3 GLY 63 3HA GLY 63 -5.311 2.220 11.056 448 H GLY 64 H GLY 64 -3.227 3.464 10.856 449 HA2 GLY 64 2HA GLY 64 -3.002 6.221 10.548 450 HA3 GLY 64 3HA GLY 64 -1.835 5.015 10.047 451 H TRP 65 H TRP 65 -4.629 4.392 8.144 452 HA TRP 65 HA TRP 65 -2.975 5.223 5.805 453 HB2 TRP 65 2HB TRP 65 -5.683 3.879 6.331 454 HB3 TRP 65 3HB TRP 65 -5.008 3.948 4.714 455 HD1 TRP 65 1HD TRP 65 -2.487 2.954 4.385 456 HE1 TRP 65 1HE TRP 65 -1.554 0.705 5.168 457 HE3 TRP 65 3HE TRP 65 -5.561 2.180 8.388 458 HZ2 TRP 65 2HZ TRP 65 -2.225 -1.240 7.196 459 HZ3 TRP 65 3HZ TRP 65 -5.481 0.166 9.629 460 HH2 TRP 65 2HH TRP 65 -3.802 -1.685 9.047 461 HN1 NH2 66 2HN NH2 66 -5.451 8.233 6.103 462 HN2 NH2 66 H NH2 66 -5.286 7.105 7.422 463 H1 ACE 67 3HH3 ACE 67 9.441 0.652 8.235 464 H2 ACE 67 1HH3 ACE 67 8.664 1.990 7.359 465 H3 ACE 67 2HH3 ACE 67 8.146 1.647 8.879 466 H ALA 68 H ALA 68 6.468 1.635 6.873 467 HA ALA 68 HA ALA 68 4.378 0.767 6.311 468 HB1 ALA 68 1HB ALA 68 4.762 -0.806 4.521 469 HB2 ALA 68 2HB ALA 68 5.809 0.597 4.430 470 HB3 ALA 68 3HB ALA 68 6.383 -1.037 4.843 471 H LYS 69 H LYS 69 5.299 -0.559 8.968 472 HA LYS 69 HA LYS 69 4.881 -3.218 8.816 473 HB2 LYS 69 2HB LYS 69 6.048 -2.147 10.669 474 HB3 LYS 69 3HB LYS 69 4.425 -1.582 11.254 475 HG2 LYS 69 2HG LYS 69 3.624 -3.656 11.789 476 HG3 LYS 69 3HG LYS 69 4.995 -4.500 11.071 477 HD2 LYS 69 2HD LYS 69 5.709 -4.462 13.238 478 HD3 LYS 69 3HD LYS 69 6.519 -3.080 12.704 479 HE2 LYS 69 2HE LYS 69 4.179 -1.805 13.466 480 HE3 LYS 69 3HE LYS 69 3.907 -3.537 13.966 481 HZ1 LYS 69 3HZ LYS 69 6.066 -1.691 14.879 482 HZ2 LYS 69 1HZ LYS 69 4.871 -2.397 15.846 483 HZ3 LYS 69 2HZ LYS 69 6.035 -3.297 15.232 484 H ALA 70 H ALA 70 2.269 -0.814 9.044 485 HA ALA 70 HA ALA 70 0.349 -3.028 9.470 486 HB1 ALA 70 1HB ALA 70 0.069 -0.778 10.816 487 HB2 ALA 70 2HB ALA 70 -0.355 -0.178 9.235 488 HB3 ALA 70 3HB ALA 70 -1.211 -1.598 9.957 489 H ALA 71 H ALA 71 1.364 -0.588 7.105 490 HA ALA 71 HA ALA 71 -0.772 -0.940 5.233 491 HB1 ALA 71 1HB ALA 71 0.810 0.073 3.614 492 HB2 ALA 71 2HB ALA 71 1.026 0.958 5.090 493 HB3 ALA 71 3HB ALA 71 2.193 -0.273 4.721 494 H ALA 72 H ALA 72 2.387 -2.580 5.168 495 HA ALA 72 HA ALA 72 1.490 -4.439 3.099 496 HB1 ALA 72 1HB ALA 72 3.886 -5.331 3.393 497 HB2 ALA 72 2HB ALA 72 4.000 -3.626 3.228 498 HB3 ALA 72 3HB ALA 72 4.034 -4.236 4.854 499 H ALA 73 H ALA 73 0.311 -4.307 6.046 500 HA ALA 73 HA ALA 73 0.490 -7.243 6.277 501 HB1 ALA 73 1HB ALA 73 1.185 -6.145 8.511 502 HB2 ALA 73 2HB ALA 73 -0.378 -5.304 8.528 503 HB3 ALA 73 3HB ALA 73 -0.320 -6.990 8.624 504 H ALA 74 H ALA 74 -1.741 -4.594 6.946 505 HA ALA 74 HA ALA 74 -4.200 -5.892 6.399 506 HB1 ALA 74 1HB ALA 74 -4.791 -3.450 5.823 507 HB2 ALA 74 2HB ALA 74 -4.271 -3.657 7.460 508 HB3 ALA 74 3HB ALA 74 -3.184 -2.953 6.277 509 H ILE 75 H ILE 75 -2.262 -3.881 4.062 510 HA ILE 75 HA ILE 75 -4.114 -4.618 2.035 511 HB ILE 75 HB ILE 75 -1.369 -3.197 2.037 512 HG12 ILE 75 2HG1 ILE 75 -2.860 -1.372 1.264 513 HG13 ILE 75 3HG1 ILE 75 -4.213 -2.429 1.285 514 HG21 ILE 75 1HG2 ILE 75 -2.964 -3.983 -0.338 515 HG22 ILE 75 2HG2 ILE 75 -1.956 -2.585 -0.312 516 HG23 ILE 75 3HG2 ILE 75 -1.212 -4.130 0.122 517 HD11 ILE 75 3HD1 ILE 75 -3.811 -0.540 3.197 518 HD12 ILE 75 1HD1 ILE 75 -4.581 -1.911 3.533 519 HD13 ILE 75 2HD1 ILE 75 -2.799 -1.786 3.962 520 H LYS 76 H LYS 76 -1.003 -5.876 3.054 521 HA LYS 76 HA LYS 76 -0.858 -7.833 0.829 522 HB2 LYS 76 2HB LYS 76 1.175 -7.182 1.992 523 HB3 LYS 76 3HB LYS 76 0.496 -7.796 3.522 524 HG2 LYS 76 2HG LYS 76 0.488 -10.105 2.618 525 HG3 LYS 76 3HG LYS 76 1.380 -9.449 1.211 526 HD2 LYS 76 2HD LYS 76 3.022 -8.375 2.834 527 HD3 LYS 76 3HD LYS 76 2.251 -9.473 4.059 528 HE2 LYS 76 2HE LYS 76 2.718 -11.399 2.534 529 HE3 LYS 76 3HE LYS 76 3.857 -10.320 1.748 530 HZ1 LYS 76 3HZ LYS 76 4.836 -9.965 4.019 531 HZ2 LYS 76 1HZ LYS 76 3.835 -11.161 4.595 532 HZ3 LYS 76 2HZ LYS 76 4.945 -11.486 3.446 533 H ALA 77 H ALA 77 -2.677 -7.864 3.822 534 HA ALA 77 HA ALA 77 -3.434 -10.690 3.446 535 HB1 ALA 77 1HB ALA 77 -4.671 -8.383 4.968 536 HB2 ALA 77 2HB ALA 77 -5.044 -10.183 5.084 537 HB3 ALA 77 3HB ALA 77 -3.467 -9.490 5.602 538 H ILE 78 H ILE 78 -4.496 -7.769 1.833 539 HA ILE 78 HA ILE 78 -6.807 -9.335 0.798 540 HB ILE 78 HB ILE 78 -7.596 -7.042 0.040 541 HG12 ILE 78 2HG1 ILE 78 -5.804 -5.800 2.063 542 HG13 ILE 78 3HG1 ILE 78 -5.209 -5.957 0.439 543 HG21 ILE 78 1HG2 ILE 78 -7.204 -7.836 3.010 544 HG22 ILE 78 2HG2 ILE 78 -8.482 -6.672 2.363 545 HG23 ILE 78 3HG2 ILE 78 -8.433 -8.275 1.806 546 HD11 ILE 78 3HD1 ILE 78 -6.346 -3.816 0.861 547 HD12 ILE 78 1HD1 ILE 78 -7.138 -4.670 -0.455 548 HD13 ILE 78 2HD1 ILE 78 -7.890 -4.722 1.159 549 H ALA 79 H ALA 79 -3.928 -7.833 -0.316 550 HA ALA 79 HA ALA 79 -4.790 -7.125 -3.004 551 HB1 ALA 79 1HB ALA 79 -2.305 -7.448 -1.388 552 HB2 ALA 79 2HB ALA 79 -2.205 -6.859 -3.078 553 HB3 ALA 79 3HB ALA 79 -3.069 -5.945 -1.845 554 H ALA 80 H ALA 80 -3.026 -10.083 -1.899 555 HA ALA 80 HA ALA 80 -2.907 -11.227 -4.397 556 HB1 ALA 80 1HB ALA 80 -3.169 -12.656 -1.776 557 HB2 ALA 80 2HB ALA 80 -3.088 -13.451 -3.280 558 HB3 ALA 80 3HB ALA 80 -1.663 -12.534 -2.762 559 H ILE 81 H ILE 81 -5.419 -11.049 -2.010 560 HA ILE 81 HA ILE 81 -7.067 -13.101 -3.223 561 HB ILE 81 HB ILE 81 -8.425 -11.000 -1.597 562 HG12 ILE 81 2HG1 ILE 81 -6.376 -11.206 -0.227 563 HG13 ILE 81 3HG1 ILE 81 -7.863 -11.772 0.553 564 HG21 ILE 81 1HG2 ILE 81 -9.618 -12.952 -2.346 565 HG22 ILE 81 2HG2 ILE 81 -8.560 -14.060 -1.617 566 HG23 ILE 81 3HG2 ILE 81 -9.506 -12.997 -0.549 567 HD11 ILE 81 3HD1 ILE 81 -5.532 -13.194 0.549 568 HD12 ILE 81 1HD1 ILE 81 -7.093 -13.989 0.702 569 HD13 ILE 81 2HD1 ILE 81 -6.256 -13.877 -0.851 570 H ILE 82 H ILE 82 -6.992 -9.634 -3.398 571 HA ILE 82 HA ILE 82 -9.302 -9.255 -5.045 572 HB ILE 82 HB ILE 82 -6.997 -7.591 -3.931 573 HG12 ILE 82 2HG1 ILE 82 -10.038 -7.818 -3.740 574 HG13 ILE 82 3HG1 ILE 82 -8.883 -8.230 -2.470 575 HG21 ILE 82 1HG2 ILE 82 -7.769 -5.585 -4.906 576 HG22 ILE 82 2HG2 ILE 82 -7.369 -6.790 -6.198 577 HG23 ILE 82 3HG2 ILE 82 -9.021 -6.508 -5.841 578 HD11 ILE 82 3HD1 ILE 82 -8.300 -5.563 -2.641 579 HD12 ILE 82 1HD1 ILE 82 -9.957 -5.623 -3.188 580 HD13 ILE 82 2HD1 ILE 82 -9.515 -6.410 -1.615 581 H LYS 83 H LYS 83 -5.796 -9.410 -5.846 582 HA LYS 83 HA LYS 83 -6.051 -9.120 -8.500 583 HB2 LYS 83 2HB LYS 83 -3.881 -9.126 -7.042 584 HB3 LYS 83 3HB LYS 83 -4.054 -10.816 -6.751 585 HG2 LYS 83 2HG LYS 83 -3.600 -11.304 -9.156 586 HG3 LYS 83 3HG LYS 83 -3.679 -9.535 -9.475 587 HD2 LYS 83 2HD LYS 83 -1.769 -9.140 -8.005 588 HD3 LYS 83 3HD LYS 83 -1.606 -10.866 -7.785 589 HE2 LYS 83 2HE LYS 83 -1.145 -11.131 -10.196 590 HE3 LYS 83 3HE LYS 83 -1.499 -9.483 -10.516 591 HZ1 LYS 83 3HZ LYS 83 0.532 -8.959 -9.142 592 HZ2 LYS 83 1HZ LYS 83 0.811 -10.566 -8.940 593 HZ3 LYS 83 2HZ LYS 83 0.881 -9.928 -10.398 594 H ALA 84 H ALA 84 -5.887 -12.342 -6.822 595 HA ALA 84 HA ALA 84 -6.724 -13.680 -9.258 596 HB1 ALA 84 1HB ALA 84 -5.572 -14.912 -7.546 597 HB2 ALA 84 2HB ALA 84 -6.660 -14.448 -6.310 598 HB3 ALA 84 3HB ALA 84 -7.116 -15.609 -7.688 599 H GLY 85 H GLY 85 -8.488 -11.506 -7.589 600 HA2 GLY 85 2HA GLY 85 -11.073 -13.014 -7.477 601 HA3 GLY 85 3HA GLY 85 -10.696 -11.574 -6.504 602 H GLY 86 H GLY 86 -13.076 -11.405 -7.702 603 HA2 GLY 86 2HA GLY 86 -12.644 -10.535 -10.440 604 HA3 GLY 86 3HA GLY 86 -14.185 -10.811 -9.596 605 H TRP 87 H TRP 87 -12.014 -8.538 -8.314 606 HA TRP 87 HA TRP 87 -14.243 -6.680 -8.067 607 HB2 TRP 87 2HB TRP 87 -11.460 -6.903 -7.060 608 HB3 TRP 87 3HB TRP 87 -12.250 -5.358 -6.891 609 HD1 TRP 87 1HD TRP 87 -14.636 -5.527 -5.480 610 HE1 TRP 87 1HE TRP 87 -14.839 -6.481 -3.117 611 HE3 TRP 87 3HE TRP 87 -11.229 -9.078 -5.988 612 HZ2 TRP 87 2HZ TRP 87 -13.911 -8.984 -1.843 613 HZ3 TRP 87 3HZ TRP 87 -11.061 -11.054 -4.268 614 HH2 TRP 87 2HH TRP 87 -12.339 -10.926 -2.268 615 HN1 NH2 88 2HN NH2 88 -11.669 -5.019 -10.739 616 HN2 NH2 88 H NH2 88 -11.142 -6.387 -9.658